0U4
Summary
| Name: | N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| Formula: | C42 H53 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 739.966 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | 5-[methyl(methylsulfonyl)amino]-N3-[(2S,3R)-3-oxidanyl-1-phenyl-4-[2-[1-(phenylmethyl)piperidin-4-yl]ethylamino]butan-2-yl]-N1-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(c2cc(C(=O)NC(c1ccccc1)C)cc(c2)C(=O)NC(Cc3ccccc3)C(O)CNCCC5CCN(Cc4ccccc4)CC5)C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H53N5O5S/c1-31(35-17-11-6-12-18-35)44-41(49)36-26-37(28-38(27-36)46(2)53(3,51)52)42(50)45-39(25-33-13-7-4-8-14-33)40(48)29-43-22-19-32-20-23-47(24-21-32)30-34-15-9-5-10-16-34/h4-18,26-28,31-32,39-40,43,48H,19-25,29-30H2,1-3H3,(H,44,49)(H,45,50)/t31-,39+,40-/m1/s1 |
| InChIKey | InChI | 1.03 | IMNAYTZSJCRZIO-RLRCJDGOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC3CCN(CC3)Cc4ccccc4)N(C)[S](C)(=O)=O)c5ccccc5 |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCCC3CCN(CC3)Cc4ccccc4)N(C)[S](C)(=O)=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCCC4CCN(CC4)Cc5ccccc5)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNCCC4CCN(CC4)Cc5ccccc5)O |
