3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid

C29H29N3O6 — CID 22669255

IUPAC3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)Cc1ccc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C29H29N3O6/c33-26(34)15-19-8-6-18(7-9-19)14-24(29(36)37)31-28(35)20-10-11-25-23(16-20)30-27(21-12-13-38-17-21)32(25)22-4-2-1-3-5-22/h6-13,16-17,22,24H,1-5,14-15H2,(H,31,35)(H,33,34)(H,36,37)
InChIKeyYPQHLBUYSVPVIY-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.85
Rot. Bonds9

About 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid

3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 22669255) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID22669255
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)Cc1ccc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C29H29N3O6/c33-26(34)15-19-8-6-18(7-9-19)14-24(29(36)37)31-28(35)20-10-11-25-23(16-20)30-27(21-12-13-38-17-21)32(25)22-4-2-1-3-5-22/h6-13,16-17,22,24H,1-5,14-15H2,(H,31,35)(H,33,34)(H,36,37)
InChIKeyYPQHLBUYSVPVIY-UHFFFAOYSA-N
XLogP4.85
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 22669255) is 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid is O=C(O)Cc1ccc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is YPQHLBUYSVPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c33-26(34)15-19-8-6-18(7-9-19)14-24(29(36)37)31-28(35)20-10-11-25-23(16-20)30-27(21-12-13-38-17-21)32(25)22-4-2-1-3-5-22/h6-13,16-17,22,24H,1-5,14-15H2,(H,31,35)(H,33,34)(H,36,37).
What are the key properties of 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 515.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22669255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).