595
Summary
| Name: | N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| Formula: | C35 H46 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 650.828 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.0 | methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-oxo-heptan-2-yl]amino]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES | CACTVS | 3.370 | COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)N[CH](C)CCC[CH](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](CCC[C@@H](C=O)[N@@](CCC(C)C)S(=O)(=O)c1ccc(cc1)N)NC(=O)[C@H](C(c2ccccc2)c3ccccc3)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CCN(C(CCCC(C)NC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)C=O)S(=O)(=O)c3ccc(cc3)N |
| InChI | InChI | 1.03 | InChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1 |
| InChIKey | InChI | 1.03 | JSZGHYRPBNJGPM-ZMAXYJRFSA-N |
