A00
Summary
| Name: | N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| Formula: | C33 H44 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 624.791 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]amino]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(N)cc1)N(C(CCCCNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES | CACTVS | 3.341 | COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N |
| InChI | InChI | 1.03 | InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | QAHLFXYLXBBCPS-IZEXYCQBSA-N |
