BD8
Summary
| Name: | N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide |
| Formula: | C43 H57 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 751.957 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methyl-(2-pyridin-2-ylethyl)amino)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxo-propan-2-yl]undecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(CCc1ncccc1)C)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2ncnc2)Cc3ccccc3)Cc4ccc(O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4 |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCC(=O)N[CH](Cc1c[nH]cn1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4 |
| InChI | InChI | 1.03 | InChI=1S/C43H57N7O5/c1-3-4-5-6-7-8-9-13-19-40(52)47-38(29-35-30-44-31-46-35)42(54)48-37(27-32-16-11-10-12-17-32)41(53)49-39(28-33-20-22-36(51)23-21-33)43(55)50(2)26-24-34-18-14-15-25-45-34/h10-12,14-18,20-23,25,30-31,37-39,51H,3-9,13,19,24,26-29H2,1-2H3,(H,44,46)(H,47,52)(H,48,54)(H,49,53)/t37-,38-,39-/m0/s1 |
| InChIKey | InChI | 1.03 | KGRSUMUKTYCXCP-IGMOWHQGSA-N |
