5E7
Summary
| Name: | N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| Formula: | C36 H49 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 695.869 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.9.2 | 5-[methyl(methylsulfonyl)amino]-N3-[(2S,3R)-4-[[(2S,3S)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | ZIEVAMMZKBNDFB-AAZBAGLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@H](C)O |
| SMILES | CACTVS | 3.385 | CC(C)CNC(=O)[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CNC(=O)C(C(C)O)NCC(C(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3)O |
