L-Prolinamide, N(sup 2)-((phenylmethoxy)carbonyl)-L-glutaminyl-L-tryptophyl-L-seryl-L-tyrosyl-threo-beta-hydroxy-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (10:17:30)
CAS Number: 64153-23-7
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CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCNC=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C64H84N14O14
Molecular Weight
1273.45
Drug-likeness
-7.4546
CAS
64153-23-7
InChI key
FDLXORBEJBKNBE-YNBNWFLQSA-N
SMILES
CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCNC=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 64153-23-7 |
| Molecule Name | L-Prolinamide, N(sup 2)-((phenylmethoxy)carbonyl)-L-glutaminyl-L-tryptophyl-L-seryl-L-tyrosyl-threo-beta-hydroxy-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (10:17:30) |
| Molecular Formula | HCl.C64H84N14O14 |
| SMILES | CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCNC=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl |
| InChI | InChI=1S/C64H84N14O14.ClH/c1-4-78-28-14-22-54(78)62(89)77-55(82)47(21-13-27-68-63(65)66)70-56(83)48(29-39(2)3)71-57(84)49(30-40-15-7-5-8-16-40)72-58(85)50(31-41-23-25-44(26-24-41)91-36-42-17-9-6-10-18-42)73-60(87)52(34-79)75-59(86)51(32-43-33-69-46-20-12- |
| InChI Key | FDLXORBEJBKNBE-YNBNWFLQSA-N |
| CanonicalSyTyLFy | 7ce0b3f17b7c432a |
| TotalMolweight | 1309.92 |
| Molecular Weight | 1273.45 |
| MonoisotopicMass | 1272.62915 |
| CLogP | -0.3049 |
| CLogS | -8.682 |
| H Acceptors | 28 |
| H Donors | 14 |
| TotalSurfaceArea | 984.33 |
| Relative PSA | 0.34473 |
| PolarSurfaceArea | 421.32 |
| Drug-likeness | -7.4546 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.3587 |
| Molecula Flexibility | 0.50762 |
| Molecular Complexity | 0.95865 |
| Fragments | 2 |
| Non HAtoms | 92 |
| NonCHAtoms | 28 |
| Electronegative Atoms | 28 |
| StereoCenters | 8 |
| Rotatable Bond | 36 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 32 |
| Symmetricatoms | 8 |
| Amides | 9 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |