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

C39H34N6O4 — CID 5276159

IUPAC2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-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(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C39H34N6O4/c46-28-13-15-30-29(20-28)26(21-40-30)19-34(39(48)49)44-38(47)25-12-16-36-33(18-25)43-37(45(36)27-9-5-2-6-10-27)24-11-14-31-32(17-24)41-22-35(42-31)23-7-3-1-4-8-23/h1,3-4,7-8,11-18,20-22,27,34,40,46H,2,5-6,9-10,19H2,(H,44,47)(H,48,49)
InChIKeyGMDXUBZAGWSUNV-UHFFFAOYSA-N
MW650.74 g/mol
LogP7.43
Rot. Bonds8

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

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 5276159) has the molecular formula C39H34N6O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID5276159
Molecular FormulaC39H34N6O4
Molecular Weight650.74 g/mol
Exact Mass650.26
IUPAC Name2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-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(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1
InChIInChI=1S/C39H34N6O4/c46-28-13-15-30-29(20-28)26(21-40-30)19-34(39(48)49)44-38(47)25-12-16-36-33(18-25)43-37(45(36)27-9-5-2-6-10-27)24-11-14-31-32(17-24)41-22-35(42-31)23-7-3-1-4-8-23/h1,3-4,7-8,11-18,20-22,27,34,40,46H,2,5-6,9-10,19H2,(H,44,47)(H,48,49)
InChIKeyGMDXUBZAGWSUNV-UHFFFAOYSA-N
XLogP7.43
TPSA146.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 5276159) is 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-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-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-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(-c1ccc3nc(-c4ccccc4)cnc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is GMDXUBZAGWSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O4/c46-28-13-15-30-29(20-28)26(21-40-30)19-34(39(48)49)44-38(47)25-12-16-36-33(18-25)43-37(45(36)27-9-5-2-6-10-27)24-11-14-31-32(17-24)41-22-35(42-31)23-7-3-1-4-8-23/h1,3-4,7-8,11-18,20-22,27,34,40,46H,2,5-6,9-10,19H2,(H,44,47)(H,48,49).
What are the key properties of 2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 650.74 g/mol, XLogP of 7.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).