929
Summary
| Name: | N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| Synonyms: | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl(METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAMIDE |
| Formula: | C44 H53 F2 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 849.982 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-{[(3,5-difluorobenzyl)oxy]methyl}-2-hydroxy-4-methyl-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N(c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C)COCc3cc(F)cc(F)c3)C(=O)NC(c4ccccc4)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)NCc4ccccc4 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](C)C[CH](O)[CH](COCc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)NCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](C)C[C@@H]([C@H](COCc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(C)CC(C(COCc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C44H53F2N5O8S/c1-27(2)40(44(56)47-24-30-13-9-7-10-14-30)50-41(53)28(3)17-39(52)38(26-59-25-31-18-35(45)23-36(46)19-31)49-43(55)34-20-33(21-37(22-34)51(5)60(6,57)58)42(54)48-29(4)32-15-11-8-12-16-32/h7-16,18-23,27-29,38-40,52H,17,24-26H2,1-6H3,(H,47,56)(H,48,54)(H,49,55)(H,50,53)/t28-,29-,38+,39+,40+/m1/s1 |
| InChIKey | InChI | 1.03 | SQCCLROLILAOBD-MLLWAOEYSA-N |
