3BN
Summary
| Name: | 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE |
| Formula: | C29 H33 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 535.654 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-3-[methyl(methylsulfonyl)amino]-5-(phenylcarbonyl)benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-(methyl-methylsulfonyl-amino)-5-(phenylcarbonyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4CC4)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | WCVRLSCSQDAERN-RRPNLBNLSA-N |
