L-Prolinamide, N-((phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-seryl-L-tryptophyl-L-seryl-L-tyrosyl-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (2:3:4)
CAS Number: 64153-17-9
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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(OCc1ccccc1)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C69H87N13O13
Molecular Weight
1306.53
Drug-likeness
-7.4965
CAS
64153-17-9
InChI key
FUCJBUXAAFZCLV-IIQNFQLGSA-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(OCc1ccccc1)=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 | 64153-17-9 |
| Molecule Name | L-Prolinamide, N-((phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-seryl-L-tryptophyl-L-seryl-L-tyrosyl-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (2:3:4) |
| Molecular Formula | HCl.C69H87N13O13 |
| 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(OCc1ccccc1)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl |
| InChI | InChI=1S/C69H87N13O13.ClH/c1-4-82-33-17-27-59(82)67(92)81-60(85)52(26-16-32-72-68(70)71)74-61(86)53(34-43(2)3)75-62(87)54(35-44-18-8-5-9-19-44)76-63(88)55(36-45-28-30-49(31-29-45)94-41-46-20-10-6-11-21-46)77-65(90)57(39-83)79-64(89)56(37-48-38-73-51-25-15 |
| InChI Key | FUCJBUXAAFZCLV-IIQNFQLGSA-N |
| CanonicalSyTyLFy | 77ff3c069d8c6b94 |
| TotalMolweight | 1342.99 |
| Molecular Weight | 1306.53 |
| MonoisotopicMass | 1305.65463 |
| CLogP | 1.9746 |
| CLogS | -9.24 |
| H Acceptors | 26 |
| H Donors | 13 |
| TotalSurfaceArea | 1013.1 |
| Relative PSA | 0.31076 |
| PolarSurfaceArea | 392.22 |
| Drug-likeness | -7.4965 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.35789 |
| Molecula Flexibility | 0.48681 |
| Molecular Complexity | 0.96089 |
| Fragments | 2 |
| Non HAtoms | 95 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| StereoCenters | 8 |
| Rotatable Bond | 36 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 33 |
| Sp3Atoms | 32 |
| Symmetricatoms | 10 |
| Amides | 8 |
| 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 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |