6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid

C38H44N6O6 — CID 162230487

IUPAC6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C38H44N6O6/c1-23-31(17-18-32(42-23)36(47)48)26-9-5-24(6-10-26)19-29(35(46)43-30-15-13-28(14-16-30)34-40-22-41-44-34)20-33(45)27-11-7-25(8-12-27)21-39-37(49)50-38(2,3)4/h5-6,9-10,13-18,25,27,29H,7-8,11-12,19-22H2,1-4H3,(H,39,49)(H,43,46)(H,47,48)/t25?,27?,29-/m1/s1
InChIKeyZVIVWKDVMCOGMA-CICLSPSMSA-N
MW680.81 g/mol
LogP7.01
Rot. Bonds12

About 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid

6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 162230487) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
PubChem CID162230487
Molecular FormulaC38H44N6O6
Molecular Weight680.81 g/mol
Exact Mass680.33
IUPAC Name6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C38H44N6O6/c1-23-31(17-18-32(42-23)36(47)48)26-9-5-24(6-10-26)19-29(35(46)43-30-15-13-28(14-16-30)34-40-22-41-44-34)20-33(45)27-11-7-25(8-12-27)21-39-37(49)50-38(2,3)4/h5-6,9-10,13-18,25,27,29H,7-8,11-12,19-22H2,1-4H3,(H,39,49)(H,43,46)(H,47,48)/t25?,27?,29-/m1/s1
InChIKeyZVIVWKDVMCOGMA-CICLSPSMSA-N
XLogP7.01
TPSA171.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 160785460
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 158863260
tert-butyl (3R)-3-[2-[3-chloro-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 158254417
tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159236663
tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
CID 158935086
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 147932515
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid (CID 162230487) is 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid is Cc1nc(C(=O)O)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.
What is the InChIKey of 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is ZVIVWKDVMCOGMA-CICLSPSMSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-23-31(17-18-32(42-23)36(47)48)26-9-5-24(6-10-26)19-29(35(46)43-30-15-13-28(14-16-30)34-40-22-41-44-34)20-33(45)27-11-7-25(8-12-27)21-39-37(49)50-38(2,3)4/h5-6,9-10,13-18,25,27,29H,7-8,11-12,19-22H2,1-4H3,(H,39,49)(H,43,46)(H,47,48)/t25?,27?,29-/m1/s1.
What are the key properties of 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid?
6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 680.81 g/mol, XLogP of 7.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162230487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).