C133H173N17O13 — CID 167538794
benzyl (2R)-2-[(4-tert-butylphenyl)-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;2-(4-tert-butyl-N-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]anilino)-2-pyridin-3-ylacetic acid;N-methylcyclohexanamine (PubChem CID 167538794) has the molecular formula C133H173N17O13 and a molecular weight of 2217.95 g/mol. Its IUPAC name is benzyl (2R)-2-[(4-tert-butylphenyl)-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;2-(4-tert-butyl-N-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]anilino)-2-pyridin-3-ylacetic acid;N-methylcyclohexanamine.
| Compound Name | benzyl (2R)-2-[(4-tert-butylphenyl)-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;2-(4-tert-butyl-N-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]anilino)-2-pyridin-3-ylacetic acid;N-methylcyclohexanamine |
|---|---|
| PubChem CID | 167538794 |
| Molecular Formula | C133H173N17O13 |
| Molecular Weight | 2217.95 g/mol |
| Exact Mass | 2216.34 |
| IUPAC Name | benzyl (2R)-2-[(4-tert-butylphenyl)-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;2-(4-tert-butyl-N-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]anilino)-2-pyridin-3-ylacetic acid;N-methylcyclohexanamine |
| SMILES | CC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C(C(=O)O)c2cccnc2)cc1.CN(C(=O)C(c1cccnc1)N(C(=O)[C@H]1CCCN1)c1ccc(C(C)(C)C)cc1)C1CCCCC1.CN(C(=O)C(c1cccnc1)N(C(=O)[C@H]1CCCN1C#N)c1ccc(C(C)(C)C)cc1)C1CCCCC1.CN(C(=O)C(c1cccnc1)N(C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)c1ccc(C(C)(C)C)cc1)C1CCCCC1.CNC1CCCCC1 |
| InChI | InChI=1S/C37H46N4O4.C30H39N5O2.C30H33N3O5.C29H40N4O2.C7H15N/c1-37(2,3)29-19-21-31(22-20-29)41(33(28-15-11-23-38-25-28)35(43)39(4)30-16-9-6-10-17-30)34(42)32-18-12-24-40(32)36(44)45-26-27-13-7-5-8-14-27;1-30(2,3)23-14-16-25(17-15-23)35(28(36)26-13-9-19-34(26)21-31)27(22-10-8-18-32-20-22)29(37)33(4)24-11-6-5-7-12-24;1-30(2,3)23-13-15-24(16-14-23)33(26(28(35)36)22-11-7-17-31-19-22)27(34)25-12-8-18-32(25)29(37)38-20-21-9-5-4-6-10-21;1-29(2,3)22-14-16-24(17-15-22)33(27(34)25-13-9-19-31-25)26(21-10-8-18-30-20-21)28(35)32(4)23-11-6-5-7-12-23;1-8-7-5-3-2-4-6-7/h5,7-8,11,13-15,19-23,25,30,32-33H,6,9-10,12,16-18,24,26H2,1-4H3;8,10,14-18,20,24,26-27H,5-7,9,11-13,19H2,1-4H3;4-7,9-11,13-17,19,25-26H,8,12,18,20H2,1-3H3,(H,35,36);8,10,14-18,20,23,25-26,31H,5-7,9,11-13,19H2,1-4H3;7-8H,2-6H2,1H3/t32-,33?;26-,27?;2*25-,26?;/m1111./s1 |
| InChIKey | AWXSSCGQLSHMRZ-WYDWUSSESA-N |
| XLogP | 24.11 |
| TPSA | 341.20 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2217.95 |
| LogP ≤ 5 | 24.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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