2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H32ClN5O4 — CID 5275987

IUPAC2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H32ClN5O4/c39-27-12-6-22(7-13-27)29-14-8-25(37(46)41-21-35(40)45)19-30(29)32-16-9-23-18-24(10-15-31(23)42-32)36-43-33-20-26(38(47)48)11-17-34(33)44(36)28-4-2-1-3-5-28/h6-20,28H,1-5,21H2,(H2,40,45)(H,41,46)(H,47,48)
InChIKeyZEHLOKMVPIDBDF-UHFFFAOYSA-N
MW658.16 g/mol
LogP7.66
Rot. Bonds8

About 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5275987) has the molecular formula C38H32ClN5O4 and a molecular weight of 658.16 g/mol. Its IUPAC name is 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5275987
Molecular FormulaC38H32ClN5O4
Molecular Weight658.16 g/mol
Exact Mass657.21
IUPAC Name2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H32ClN5O4/c39-27-12-6-22(7-13-27)29-14-8-25(37(46)41-21-35(40)45)19-30(29)32-16-9-23-18-24(10-15-31(23)42-32)36-43-33-20-26(38(47)48)11-17-34(33)44(36)28-4-2-1-3-5-28/h6-20,28H,1-5,21H2,(H2,40,45)(H,41,46)(H,47,48)
InChIKeyZEHLOKMVPIDBDF-UHFFFAOYSA-N
XLogP7.66
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.16
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5275987) is 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is NC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ZEHLOKMVPIDBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClN5O4/c39-27-12-6-22(7-13-27)29-14-8-25(37(46)41-21-35(40)45)19-30(29)32-16-9-23-18-24(10-15-31(23)42-32)36-43-33-20-26(38(47)48)11-17-34(33)44(36)28-4-2-1-3-5-28/h6-20,28H,1-5,21H2,(H2,40,45)(H,41,46)(H,47,48).
What are the key properties of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 658.16 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).