AB2
Summary
| Name: | [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE |
| Formula: | C34 H41 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 663.784 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate |
| OpenEye OEToolkits | 1.5.0 | [1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)COC(=O)NC4c3ccccc3CC4O)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)Cc5ccccc45)nn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)NC3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC |
| InChI | InChI | 1.03 | InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33+/m0/s1 |
| InChIKey | InChI | 1.03 | MEWAZRJLRMEJDV-LDLFXXLYSA-N |
