VG3
Summary
| Name: | N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide |
| Formula: | C31 H45 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 571.771 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-(pentylsulfonyl)benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-pentylsulfonyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cccc(c2)S(=O)(=O)CCCCC)Cc3ccccc3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3 |
| SMILES | CACTVS | 3.341 | CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CN[C@@H](C)C(=O)NC3CCCCC3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCS(=O)(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(CNC(C)C(=O)NC3CCCCC3)O |
| InChI | InChI | 1.03 | InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | FBMGVFBNGKNQCB-WTWMYVDVSA-N |
