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

C37H33N5O3 — CID 5276171

IUPAC2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C37H33N5O3/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/h1-2,4-7,10-13,16-19,21-23,28,32H,3,8-9,14-15,20H2,(H,41,43)(H,44,45)
InChIKeyQTEDBQSMMVGUHG-UHFFFAOYSA-N
MW595.70 g/mol
LogP7.24
Rot. Bonds8

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

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 5276171) has the molecular formula C37H33N5O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID5276171
Molecular FormulaC37H33N5O3
Molecular Weight595.70 g/mol
Exact Mass595.26
IUPAC Name2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C37H33N5O3/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/h1-2,4-7,10-13,16-19,21-23,28,32H,3,8-9,14-15,20H2,(H,41,43)(H,44,45)
InChIKeyQTEDBQSMMVGUHG-UHFFFAOYSA-N
XLogP7.24
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 5276171) is 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is QTEDBQSMMVGUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O3/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/h1-2,4-7,10-13,16-19,21-23,28,32H,3,8-9,14-15,20H2,(H,41,43)(H,44,45).
What are the key properties of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 595.70 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5276171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).