2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid

C31H29N3O6 — CID 22669234

IUPAC2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid
SMILESCc1cc(=O)oc2ccc(CC(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)cc12
InChIInChI=1S/C31H29N3O6/c1-18-13-28(35)40-27-10-7-19(14-23(18)27)15-25(31(37)38)33-30(36)20-8-9-26-24(16-20)32-29(21-11-12-39-17-21)34(26)22-5-3-2-4-6-22/h7-14,16-17,22,25H,2-6,15H2,1H3,(H,33,36)(H,37,38)
InChIKeyWHMCCWJNVFBMSF-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.64
Rot. Bonds7

About 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid (PubChem CID 22669234) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid
PubChem CID22669234
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid
SMILESCc1cc(=O)oc2ccc(CC(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)cc12
InChIInChI=1S/C31H29N3O6/c1-18-13-28(35)40-27-10-7-19(14-23(18)27)15-25(31(37)38)33-30(36)20-8-9-26-24(16-20)32-29(21-11-12-39-17-21)34(26)22-5-3-2-4-6-22/h7-14,16-17,22,25H,2-6,15H2,1H3,(H,33,36)(H,37,38)
InChIKeyWHMCCWJNVFBMSF-UHFFFAOYSA-N
XLogP5.64
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid (CID 22669234) is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid is Cc1cc(=O)oc2ccc(CC(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)cc12.
What is the InChIKey of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid?
The InChIKey is WHMCCWJNVFBMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-18-13-28(35)40-27-10-7-19(14-23(18)27)15-25(31(37)38)33-30(36)20-8-9-26-24(16-20)32-29(21-11-12-39-17-21)34(26)22-5-3-2-4-6-22/h7-14,16-17,22,25H,2-6,15H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid?
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid has a molecular weight of 539.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)propanoic acid is sourced from PubChem (CID 22669234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).