Y9R
Summary
| Name: | N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| Formula: | C37 H41 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 679.831 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R})-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H41N7O4S/c1-25(2)23-44(49(47,48)31-15-13-30(38)14-16-31)24-35(45)34(20-27-8-5-4-6-9-27)41-36(46)28-12-11-26(3)33(21-28)43-37-40-19-17-32(42-37)29-10-7-18-39-22-29/h4-19,21-22,25,34-35,45H,20,23-24,38H2,1-3H3,(H,41,46)(H,40,42,43)/t34-,35+/m0/s1 |
| InChIKey | InChI | 1.06 | RKIVUCDKNNHGHG-OIDHKYIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)N)O |
