PRD_000577
Summary
| Name: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide |
| Synonyms: | KNI-10562 |
| Formula: | C37 H53 N5 O7 S |
| Formal charge: | 0 |
| Fomular weight: | 711.911 |
| Component type: | peptide-like |
| Polymer sequences: | 000, 004, TBG, 005, 00B, NPT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001012 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide |
| OpenEye OEToolkits | 1.7.0 | methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-(2,2-dimethylpropylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-butan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]amino]-2-oxo-1-phenyl-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3 |
| SMILES | CACTVS | 3.370 | COC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C37H53N5O7S/c1-35(2,3)21-38-32(46)29-37(7,8)50-22-42(29)33(47)27(43)25(20-23-16-12-10-13-17-23)39-31(45)28(36(4,5)6)41-30(44)26(40-34(48)49-9)24-18-14-11-15-19-24/h10-19,25-29,43H,20-22H2,1-9H3,(H,38,46)(H,39,45)(H,40,48)(H,41,44)/t25-,26-,27-,28+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | BNMOFZILPSBXGG-OTJWULCMSA-N |
