VG5
Summary
| Name: | N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| Formula: | C32 H45 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 563.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide |
| OpenEye OEToolkits | 1.6.1 | N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxopyrrolidin-1-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3)NCC)Cc4ccccc4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4CCCC4=O |
| SMILES | CACTVS | 3.352 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N4CCCC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O |
| InChI | InChI | 1.03 | InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | ARWMRRUIIHCDKG-PWUSVURUSA-N |
