Z8Z
Summary
| Name: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide |
| Formula: | C37 H48 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 688.879 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | 1,3-oxazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | ZBUUPRZMJYAPQF-QSCLJHCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](CC[CH](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4 |
