2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C35H33N5O4 — CID 5276155

IUPAC2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2cc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C35H33N5O4/c1-20-7-8-21-15-22(9-12-28(21)37-20)33-38-30-16-23(10-14-32(30)40(33)25-5-3-2-4-6-25)34(42)39-31(35(43)44)17-24-19-36-29-13-11-26(41)18-27(24)29/h7-16,18-19,25,31,36,41H,2-6,17H2,1H3,(H,39,42)(H,43,44)
InChIKeyKDTQPOABAUPTBI-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.68
Rot. Bonds7

About 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 5276155) has the molecular formula C35H33N5O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID5276155
Molecular FormulaC35H33N5O4
Molecular Weight587.68 g/mol
Exact Mass587.25
IUPAC Name2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2cc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C35H33N5O4/c1-20-7-8-21-15-22(9-12-28(21)37-20)33-38-30-16-23(10-14-32(30)40(33)25-5-3-2-4-6-25)34(42)39-31(35(43)44)17-24-19-36-29-13-11-26(41)18-27(24)29/h7-16,18-19,25,31,36,41H,2-6,17H2,1H3,(H,39,42)(H,43,44)
InChIKeyKDTQPOABAUPTBI-UHFFFAOYSA-N
XLogP6.68
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 5276155) is 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is Cc1ccc2cc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is KDTQPOABAUPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4/c1-20-7-8-21-15-22(9-12-28(21)37-20)33-38-30-16-23(10-14-32(30)40(33)25-5-3-2-4-6-25)34(42)39-31(35(43)44)17-24-19-36-29-13-11-26(41)18-27(24)29/h7-16,18-19,25,31,36,41H,2-6,17H2,1H3,(H,39,42)(H,43,44).
What are the key properties of 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 587.68 g/mol, XLogP of 6.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(2-methylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).