G61
Summary
| Name: | tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| Formula: | C34 H46 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 642.803 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| OpenEye OEToolkits | 1.9.2 | tert-butyl N-[(2S,3R)-1-[3-(3,5-dimethoxyphenyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | AHYAGCXJMLLYGM-AJQTZOPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CN(CC(C(Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC |
