C133H195F3N17O18+ — CID 167640428
4-tert-butylaniline;tert-butyl (2R,4S)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4S)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;methane;(2R,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde (PubChem CID 167640428) has the molecular formula C133H195F3N17O18+ and a molecular weight of 2377.12 g/mol. Its IUPAC name is 4-tert-butylaniline;tert-butyl (2R,4S)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4S)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;methane;(2R,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde.
| Compound Name | 4-tert-butylaniline;tert-butyl (2R,4S)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4S)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;methane;(2R,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde |
|---|---|
| PubChem CID | 167640428 |
| Molecular Formula | C133H195F3N17O18+ |
| Molecular Weight | 2377.12 g/mol |
| Exact Mass | 2375.48 |
| IUPAC Name | 4-tert-butylaniline;tert-butyl (2R,4S)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4S)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;cyclohexyl(methylidyne)azanium;methane;(2R,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde;2,2,2-trifluoroacetaldehyde |
| SMILES | C.C.C.C.C#[N+]C1CCCCC1.CC(C)(C)c1ccc(N)cc1.CO[C@@H]1CN[C@@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)C1.CO[C@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C#N)C1.CO[C@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.O=Cc1cccnc1 |
| InChI | InChI=1S/C34H48N4O5.C30H39N5O3.C29H40N4O3.C11H19NO5.C10H15N.C7H12N.C6H5NO.C2HF3O.4CH4/c1-33(2,3)24-15-17-26(18-16-24)38(31(40)28-20-27(42-7)22-37(28)32(41)43-34(4,5)6)29(23-12-11-19-35-21-23)30(39)36-25-13-9-8-10-14-25;1-30(2,3)22-12-14-24(15-13-22)35(29(37)26-17-25(38-4)19-34(26)20-31)27(21-9-8-16-32-18-21)28(36)33-23-10-6-5-7-11-23;1-29(2,3)21-12-14-23(15-13-21)33(28(35)25-17-24(36-4)19-31-25)26(20-9-8-16-30-18-20)27(34)32-22-10-6-5-7-11-22;1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-8-7-5-3-2-4-6-7;8-5-6-2-1-3-7-4-6;3-2(4,5)1-6;;;;/h11-12,15-19,21,25,27-29H,8-10,13-14,20,22H2,1-7H3,(H,36,39);8-9,12-16,18,23,25-27H,5-7,10-11,17,19H2,1-4H3,(H,33,36);8-9,12-16,18,22,24-26,31H,5-7,10-11,17,19H2,1-4H3,(H,32,34);7-8H,5-6H2,1-4H3,(H,13,14);4-7H,11H2,1-3H3;1,7H,2-6H2;1-5H;1H;4*1H4/q;;;;;+1;;;;;;/t27-,28+,29?;25-,26+,27?;24-,25+,26?;7-,8+;;;;;;;;/m0000......../s1 |
| InChIKey | PCAHZCFBKDZXLL-DEWZZZJMSA-N |
| XLogP | 24.81 |
| TPSA | 436.67 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2377.12 |
| LogP ≤ 5 | 24.81 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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