3UD
Summary
| Name: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid |
| Formula: | C37 H41 Cl2 F N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 747.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(4-chloranyl-3-fluoranyl-phenyl)-5-(3-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoylamino]-2-methoxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4cccc(Cl)c4)C5)C |
| InChI | InChI | 1.03 | InChI=1S/C37H41Cl2FN2O7S/c1-36(2,3)50(47,48)20-30(21-9-10-21)42-33(23-11-14-28(39)29(40)16-23)27(22-7-6-8-24(38)15-22)18-37(4,35(42)46)19-32(43)41-25-12-13-26(34(44)45)31(17-25)49-5/h6-8,11-17,21,27,30,33H,9-10,18-20H2,1-5H3,(H,41,43)(H,44,45)/t27-,30-,33-,37-/m1/s1 |
| InChIKey | InChI | 1.03 | QGOICCMBEDDFCI-NXQGQTBASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(NC(=O)C[C]2(C)C[CH]([CH](N([CH](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O |
