C20
Summary
| Name: | ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL |
| Synonyms: | CGP 53820 |
| Formula: | C31 H51 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 573.767 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-(acetylamino)-N-[(1S,2S)-3-{2-[(2S)-2-(acetylamino)-3-methylbutanoyl]-1-(cyclohexylmethyl)hydrazino}-1-benzyl-2-hydroxypropyl]-3-methylbutanamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-(cyclohexylmethyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | JNBVLGDICHLLTN-DZUOILHNSA-N |
