3ZH
Summary
| Name: | 11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid |
| Formula: | C31 H51 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 529.754 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid |
| OpenEye OEToolkits | 1.9.2 | 11-[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-3-(8-phenyloctyl)-2H-imidazol-1-yl]undecanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCCCCCCCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C31H51N3O4/c32-29(31(37)38)24-28-25-33(22-16-9-5-2-1-3-8-15-21-30(35)36)26-34(28)23-17-10-6-4-7-12-18-27-19-13-11-14-20-27/h11,13-14,19-20,25,29H,1-10,12,15-18,21-24,26,32H2,(H,35,36)(H,37,38)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | XLNHNIRWMHVKSE-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCCCCCN2CN(C=C2C[C@@H](C(=O)O)N)CCCCCCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCCCCCN2CN(C=C2CC(C(=O)O)N)CCCCCCCCCCC(=O)O |
