C150H151N21O26S6 — CID 157097227
(3S)-4-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]propan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 157097227) has the molecular formula C150H151N21O26S6 and a molecular weight of 2856.38 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]propan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
| Compound Name | (3S)-4-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]propan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate |
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| PubChem CID | 157097227 |
| Molecular Formula | C150H151N21O26S6 |
| Molecular Weight | 2856.38 g/mol |
| Exact Mass | 2853.95 |
| IUPAC Name | (3S)-4-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]propan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate |
| SMILES | C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1.C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1.C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nccs1)OCc1ccccc1.O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1 |
| InChI | InChI=1S/C27H25N3O4S.C26H30N6O4S.2C25H25N3O4S.C24H23N3O6S.C23H23N3O4S/c1-18(24(31)26-29-21-14-8-9-15-23(21)35-26)28-25(32)22(16-19-10-4-2-5-11-19)30-27(33)34-17-20-12-6-3-7-13-20;27-25(28)29-14-6-11-19(31-26(35)36-16-17-8-2-1-3-9-17)24(34)32-15-7-12-20(32)22(33)23-30-18-10-4-5-13-21(18)37-23;29-22(23-26-13-15-33-23)21-12-7-14-28(21)24(30)20(16-18-8-3-1-4-9-18)27-25(31)32-17-19-10-5-2-6-11-19;1-2-15-32-25(31)27-19(16-17-9-4-3-5-10-17)24(30)28-14-8-12-20(28)22(29)23-26-18-11-6-7-13-21(18)33-23;28-20(29)13-17(26-24(32)33-14-15-7-2-1-3-8-15)23(31)27-12-6-10-18(27)21(30)22-25-16-9-4-5-11-19(16)34-22;1-15(24-23(29)30-14-16-8-3-2-4-9-16)22(28)26-13-7-11-18(26)20(27)21-25-17-10-5-6-12-19(17)31-21/h2-15,18,22H,16-17H2,1H3,(H,28,32)(H,30,33);1-5,8-10,13,19-20H,6-7,11-12,14-16H2,(H,31,35)(H4,27,28,29);1-6,8-11,13,15,20-21H,7,12,14,16-17H2,(H,27,31);2-7,9-11,13,19-20H,1,8,12,14-16H2,(H,27,31);1-5,7-9,11,17-18H,6,10,12-14H2,(H,26,32)(H,28,29);2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H,24,29)/t18-,22-;19-,20-;20-,21-;19-,20-;17-,18-;15-,18-/m000000/s1 |
| InChIKey | AFIVQDZJBXXRIK-RIHOQQGHSA-N |
| XLogP | 22.21 |
| TPSA | 642.09 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2856.38 |
| LogP ≤ 5 | 22.21 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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