0PX
Summary
| Name: | N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide |
| Synonyms: | U92163 |
| Formula: | C34 H51 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 609.799 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-{(2S,3S,5S)-1-cyclohexyl-5-[(2,2-dimethylpropyl)carbamoyl]-3-hydroxy-6-methylheptan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-[(2S,3S,5S)-1-cyclohexyl-5-(2,2-dimethylpropylcarbamoyl)-3-hydroxy-6-methyl-heptan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C |
| SMILES | CACTVS | 3.370 | CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | YFPJVAMWHSOWMB-JSRHHAARSA-N |
