3JO
Summary
| Name: | N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| Formula: | C33 H41 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 619.774 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)Cc4ccccc4)C |
| InChI | InChI | 1.03 | InChI=1S/C33H41N5O5S/c1-20-28(44-19-35-20)24-13-11-23(12-14-24)17-34-31(42)27-16-25(40)18-38(27)32(43)29(33(3,4)5)37-30(41)26(36-21(2)39)15-22-9-7-6-8-10-22/h6-14,19,25-27,29,40H,15-18H2,1-5H3,(H,34,42)(H,36,39)(H,37,41)/t25-,26+,27+,29-/m1/s1 |
| InChIKey | InChI | 1.03 | ALYDGEQICGMVIP-UYIZUTNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C)O |
