2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C40H35N5O4 — CID 5276195

IUPAC2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3cc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C40H35N5O4/c46-31-14-15-33-32(21-31)29(23-41-33)20-36(40(48)49)44-39(47)27-13-16-37-35(19-27)43-38(45(37)30-9-5-2-6-10-30)26-12-11-25-17-28(22-42-34(25)18-26)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,41,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49)
InChIKeyDVVYHIVXRDBXBN-UHFFFAOYSA-N
MW649.75 g/mol
LogP8.04
Rot. Bonds8

About 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 5276195) has the molecular formula C40H35N5O4 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID5276195
Molecular FormulaC40H35N5O4
Molecular Weight649.75 g/mol
Exact Mass649.27
IUPAC Name2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3cc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C40H35N5O4/c46-31-14-15-33-32(21-31)29(23-41-33)20-36(40(48)49)44-39(47)27-13-16-37-35(19-27)43-38(45(37)30-9-5-2-6-10-30)26-12-11-25-17-28(22-42-34(25)18-26)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,41,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49)
InChIKeyDVVYHIVXRDBXBN-UHFFFAOYSA-N
XLogP8.04
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 5276195) is 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3cc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is DVVYHIVXRDBXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O4/c46-31-14-15-33-32(21-31)29(23-41-33)20-36(40(48)49)44-39(47)27-13-16-37-35(19-27)43-38(45(37)30-9-5-2-6-10-30)26-12-11-25-17-28(22-42-34(25)18-26)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,41,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49).
What are the key properties of 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 649.75 g/mol, XLogP of 8.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).