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 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |