8FP
Summary
| Name: | N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide |
| Formula: | C37 H44 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 704.898 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-[(2~{R})-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N2CCCC2c3scc(n3)C)Cc4ccccc4)=O)cc5)OC |
| InChI | InChI | 1.03 | InChI=1S/C37H44N4O6S2/c1-25(2)22-40(49(45,46)31-17-15-30(47-4)16-18-31)23-34(42)32(20-27-10-6-5-7-11-27)39-35(43)28-12-8-13-29(21-28)37(44)41-19-9-14-33(41)36-38-26(3)24-48-36/h5-8,10-13,15-18,21,24-25,32-34,42H,9,14,19-20,22-23H2,1-4H3,(H,39,43)/t32-,33+,34+/m0/s1 |
| InChIKey | InChI | 1.03 | ZHCCHBWXFODCGA-LBFZIJHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CCC[C@@H]4c5scc(C)n5 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CCC[CH]4c5scc(C)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1csc(n1)[C@H]2CCCN2C(=O)c3cccc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1csc(n1)C2CCCN2C(=O)c3cccc(c3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
