25D
Summary
| Name: | 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine |
| Formula: | C30 H35 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.617 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1c(cc(cc1C)C)C)Nc3cc4c(cc3C(=O)NC(C(=O)O)(C)C2CCCCC2)cccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1 |
| SMILES | CACTVS | 3.341 | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C](C)(C4CCCCC4)C(O)=O)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCCCC4)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1 |
| InChIKey | InChI | 1.03 | ZYHGLTOSKWXGQM-PMERELPUSA-N |
