HU2
Summary
| Name: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID |
| Synonyms: | Ketoamide Inhibitor CVS4819, bound form |
| Formula: | C34 H52 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 628.799 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[2-[[(3S)-3-[[(2S)-4-methyl-2-[[(E,2S)-7-methyl-2-propan-2-yl-oct-4-enoyl]amino]pentanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | KWTWSYDWITXSOY-IMAVGDMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |
| SMILES | CACTVS | 3.370 | CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC=CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)C |
