2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid

C34H32N4O5 — CID 5276162

IUPAC2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1)C(=O)O
InChIInChI=1S/C34H32N4O5/c39-31(40)18-16-28(34(42)43)37-33(41)24-13-17-30-29(20-24)36-32(38(30)25-9-5-2-6-10-25)23-12-15-27-22(19-23)11-14-26(35-27)21-7-3-1-4-8-21/h1,3-4,7-8,11-15,17,19-20,25,28H,2,5-6,9-10,16,18H2,(H,37,41)(H,39,40)(H,42,43)
InChIKeyBHWNMHRXXUSLAL-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.47
Rot. Bonds9

About 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid

2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid (PubChem CID 5276162) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid
PubChem CID5276162
Molecular FormulaC34H32N4O5
Molecular Weight576.65 g/mol
Exact Mass576.24
IUPAC Name2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1)C(=O)O
InChIInChI=1S/C34H32N4O5/c39-31(40)18-16-28(34(42)43)37-33(41)24-13-17-30-29(20-24)36-32(38(30)25-9-5-2-6-10-25)23-12-15-27-22(19-23)11-14-26(35-27)21-7-3-1-4-8-21/h1,3-4,7-8,11-15,17,19-20,25,28H,2,5-6,9-10,16,18H2,(H,37,41)(H,39,40)(H,42,43)
InChIKeyBHWNMHRXXUSLAL-UHFFFAOYSA-N
XLogP6.47
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid (CID 5276162) is 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid?
The InChIKey is BHWNMHRXXUSLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5/c39-31(40)18-16-28(34(42)43)37-33(41)24-13-17-30-29(20-24)36-32(38(30)25-9-5-2-6-10-25)23-12-15-27-22(19-23)11-14-26(35-27)21-7-3-1-4-8-21/h1,3-4,7-8,11-15,17,19-20,25,28H,2,5-6,9-10,16,18H2,(H,37,41)(H,39,40)(H,42,43).
What are the key properties of 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid?
2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid has a molecular weight of 576.65 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 5276162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).