CIB
Summary
| Name: | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE |
| Synonyms: | CALPAIN IHIBITOR I |
| Formula: | C20 H37 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 383.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |
| SMILES | CACTVS | 3.341 | CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | FMYKJLXRRQTBOR-BZSNNMDCSA-N |
