A1CHD
Summary
| Name: | N-[(2R,4S)-2-ethyl-4-({(betaS)-N-[(2Z)-hex-2-enoyl]-beta-methyl-L-phenylalanyl}amino)-6-methyl-3-oxoheptanoyl]-L-alanine |
| Formula: | C29 H43 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 529.668 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2R,4S)-2-ethyl-4-({(betaS)-N-[(2Z)-hex-2-enoyl]-beta-methyl-L-phenylalanyl}amino)-6-methyl-3-oxoheptanoyl]-L-alanine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{R},4~{S})-2-ethyl-4-[[(2~{S},3~{S})-2-[[(~{Z})-hex-2-enoyl]amino]-3-phenyl-butanoyl]amino]-6-methyl-3-oxidanylidene-heptanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(C)NC(=O)C(CC)C(=O)C(CC(C)C)NC(=O)C(NC(=O)/C=C\CCC)C(C)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H43N3O6/c1-7-9-11-16-24(33)32-25(19(5)21-14-12-10-13-15-21)28(36)31-23(17-18(3)4)26(34)22(8-2)27(35)30-20(6)29(37)38/h10-16,18-20,22-23,25H,7-9,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,33)(H,37,38)/b16-11-/t19-,20-,22+,23-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | RLZOIFMWYUSYDW-GSIIADGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC\C=C/C(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](CC)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCC=CC(=O)N[CH]([CH](C)c1ccccc1)C(=O)N[CH](CC(C)C)C(=O)[CH](CC)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC/C=C\C(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](CC)C(=O)N[C@@H](C)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC=CC(=O)NC(C(C)c1ccccc1)C(=O)NC(CC(C)C)C(=O)C(CC)C(=O)NC(C)C(=O)O |
