VG6
Summary
| Name: | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| Formula: | C31 H35 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 568.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| OpenEye OEToolkits | 1.5.0 | 3-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3)NCC)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O |
| SMILES | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | QPGDTFHILHXFBQ-WUFINQPMSA-N |
