MUW
Summary
| Name: | N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE |
| Formula: | C34 H46 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 638.817 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-6-hydroxyhexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[[(5S)-5-[[4-(aminomethyl)phenyl]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=C(OC)NC(C(=O)NCCCCC(N(S(=O)(=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3ccccc3 |
| 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(CN)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(CN)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN |
| 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)CN |
| InChI | InChI | 1.03 | InChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | MIZXPWSGOFJDNM-NYDCQLBNSA-N |
