23I
Summary
| Name: | N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE |
| Formula: | C36 H55 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 701.916 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2S,4R)-2-hydroxy-4-methyl-5-({(1S)-2-methyl-1-[(1-methylethyl)carbamoyl]propyl}amino)-1-(2-methylpropyl)-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxo-octan-4-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(c2ccccc2)C)C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C)C)C(C)C)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](C)c2ccccc2)N(C)[S](C)(=O)=O)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)[N@@](C)S(=O)(=O)C)C(=O)N[C@H](C)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)N(C)S(=O)(=O)C)C(=O)NC(C)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | BJOCXJJVELLFKM-LLWRDSBASA-N |
