3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid

C37H39N5O3 — CID 5276167

IUPAC3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C37H39N5O3/c43-36(41-32(37(44)45)20-24-10-4-1-5-11-24)27-17-19-34-31(22-27)40-35(42(34)28-14-8-3-9-15-28)26-16-18-29-30(21-26)38-23-33(39-29)25-12-6-2-7-13-25/h2,6-7,12-13,16-19,21-24,28,32H,1,3-5,8-11,14-15,20H2,(H,41,43)(H,44,45)
InChIKeyLYZCOAIUEBSPHQ-UHFFFAOYSA-N
MW601.75 g/mol
LogP7.97
Rot. Bonds8

About 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid

3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 5276167) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID5276167
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C37H39N5O3/c43-36(41-32(37(44)45)20-24-10-4-1-5-11-24)27-17-19-34-31(22-27)40-35(42(34)28-14-8-3-9-15-28)26-16-18-29-30(21-26)38-23-33(39-29)25-12-6-2-7-13-25/h2,6-7,12-13,16-19,21-24,28,32H,1,3-5,8-11,14-15,20H2,(H,41,43)(H,44,45)
InChIKeyLYZCOAIUEBSPHQ-UHFFFAOYSA-N
XLogP7.97
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]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 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 5276167) is 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid is O=C(NC(CC1CCCCC1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is LYZCOAIUEBSPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3/c43-36(41-32(37(44)45)20-24-10-4-1-5-11-24)27-17-19-34-31(22-27)40-35(42(34)28-14-8-3-9-15-28)26-16-18-29-30(21-26)38-23-33(39-29)25-12-6-2-7-13-25/h2,6-7,12-13,16-19,21-24,28,32H,1,3-5,8-11,14-15,20H2,(H,41,43)(H,44,45).
What are the key properties of 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 601.75 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 5276167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).