3EN
Summary
| Name: | N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
| Formula: | C28 H36 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 524.675 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.9.2 | 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(N)C(C)C)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H36N4O4S/c1-19(2)26(29)27(34)31-22(13-20-9-5-3-6-10-20)15-25(33)24(14-21-11-7-4-8-12-21)32-28(35)36-17-23-16-30-18-37-23/h3-12,16,18-19,22,24-26,33H,13-15,17,29H2,1-2H3,(H,31,34)(H,32,35)/t22-,24-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | JJZMZBZVLFGIEU-GKXKVECMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc3cncs3)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)N |
