LKJ
Summary
| Name: | (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid |
| Formula: | C53 H60 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 905.093 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-cyclohexyl-2-[[4-[2-[(3-phenylphenyl)methylcarbamoyl]-6-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-4-yl]-6-[(2R)-2-(pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl-pyridin-2-yl]carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c3nc(C(=O)N2C(Cn1cccc1)CCC2)cc(c3)c6cc(nc(C(=O)NCc5cccc(c4ccccc4)c5)c6)C(=O)N7CCCC7CN8CCCC8)C9CCCCC9 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)[C@H](NC(=O)c1cc(cc(n1)C(=O)N2CCC[C@@H]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[C@@H]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9 |
| SMILES | CACTVS | 3.370 | OC(=O)[CH](NC(=O)c1cc(cc(n1)C(=O)N2CCC[CH]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[CH]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCC[C@@H]4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCC[C@@H]7Cn8cccc8)C(=O)N[C@H](C9CCCCC9)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCCC4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCCC7Cn8cccc8)C(=O)NC(C9CCCCC9)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C53H60N8O6/c62-49(54-33-36-14-11-19-39(28-36)37-15-3-1-4-16-37)44-29-40(31-46(55-44)51(64)60-26-12-20-42(60)34-58-22-7-8-23-58)41-30-45(50(63)57-48(53(66)67)38-17-5-2-6-18-38)56-47(32-41)52(65)61-27-13-21-43(61)35-59-24-9-10-25-59/h1,3-4,9-11,14-16,19,24-25,28-32,38,42-43,48H,2,5-8,12-13,17-18,20-23,26-27,33-35H2,(H,54,62)(H,57,63)(H,66,67)/t42-,43-,48-/m1/s1 |
| InChIKey | InChI | 1.03 | OURBCKKEKMWLAJ-JYIFATIISA-N |
