A78
Summary
| Name: | N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE |
| Formula: | C44 H60 N8 O5 |
| Formal charge: | 2 |
| Formula weight: | 780.998 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(5S,8S,10S,11S,14S)-8,11-dibenzyl-10-hydroxy-2,17-dimethyl-5,14-bis(1-methylethyl)-3,6,13,16-tetraoxo-18-pyridinium-2-yl-2,4,7,12,15,17-hexaazaoctadec-1-yl]pyridinium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(Cc1[nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C(NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)Cc4ccccc4)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4 |
| InChI | InChI | 1.03 | InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/p+2/t36-,37-,38-,39-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | KTXGTJRUYOGULA-HECCNADXSA-P |
