RUN
Summary
| Name: | 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE |
| Synonyms: | SB206343 |
| Formula: | C38 H46 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 638.796 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[4-(2-methylpropanoyl)-3H-imidazol-2-yl]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3ccccc3)Cc4ccccc4)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | RQAVEWKEUKIFLD-LVPKLHHISA-N |
