PRD_000405
Summary
| Name: | N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(1R)-3,3,3-trifluoro-1-methyl-2-oxopropyl]-L-aspartamide |
| Formula: | C23 H36 F3 N5 O8 |
| Fomular weight: | 567.556 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, DMK, DMH, ALA, CFT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000277 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]-L-aspartamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-bis(oxidanylidene)-1-[[(2S)-4,4,4-tris(fluoranyl)-3-oxidanylidene-butan-2-yl]amino]butan-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C)CC(=O)N(C)C)C(C(=O)O)(C)C)C(NC(=O)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11-,13+,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | MANHQLHVXWYMAQ-KSZJFAHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(C)=O)C(=O)N[CH](C(=O)N[CH](CC(=O)N(C)C)C(=O)N[CH](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)NC(=O)C |
