G37
Summary
| Name: | 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE |
| Synonyms: | GR137615 |
| Formula: | C42 H47 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 761.931 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4S)-N-{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-N-[(2R,3R)-5-(1H-benzimidazol-2-ylmethylamino)-3-hydroxy-5-oxo-1-phenyl-pentan-2-yl]-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)C(O)CC(=O)NCc4nc5ccccc5n4)(C)C)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6 |
| SMILES | CACTVS | 3.341 | CC1(C)S[CH](N[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)NCc3[nH]c4ccccc4n3)[CH](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)[C@@H](CC(=O)NCc5[nH]c6ccccc6n5)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5[nH]c6ccccc6n5)O)C |
| InChI | InChI | 1.03 | InChI=1S/C42H47N7O5S/c1-42(2)38(49-41(55-42)37(39(53)44-25-29-18-10-5-11-19-29)48-36(52)23-28-16-8-4-9-17-28)40(54)47-32(22-27-14-6-3-7-15-27)33(50)24-35(51)43-26-34-45-30-20-12-13-21-31(30)46-34/h3-21,32-33,37-38,41,49-50H,22-26H2,1-2H3,(H,43,51)(H,44,53)(H,45,46)(H,47,54)(H,48,52)/t32-,33-,37-,38+,41-/m1/s1 |
| InChIKey | InChI | 1.03 | ZABIWLDXHYJWLT-QGNCIQMXSA-N |
