A83
Summary
| Name: | TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE |
| Formula: | C37 H48 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 720.878 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | tert-butyl {4-[({1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | tert-butyl N-[[4-[[1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methylcarbamoyl]phenyl]methyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
| InChI | InChI | 1.03 | InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1 |
| InChIKey | InChI | 1.03 | XWYIBXKLXLXYMK-SZAHLOSFSA-N |
