3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid

C27H27N3O3 — CID 66965885

IUPAC3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C27H27N3O3/c1-15-5-8-21(13-16(15)2)28-27(33)20-7-9-22-23(14-20)30-26(29-22)25-17(3)11-19(12-18(25)4)6-10-24(31)32/h5,7-9,11-14H,6,10H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyRBWJYHBKWYHRJD-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.73
Rot. Bonds6

About 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid

3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (PubChem CID 66965885) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
PubChem CID66965885
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C27H27N3O3/c1-15-5-8-21(13-16(15)2)28-27(33)20-7-9-22-23(14-20)30-26(29-22)25-17(3)11-19(12-18(25)4)6-10-24(31)32/h5,7-9,11-14H,6,10H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyRBWJYHBKWYHRJD-UHFFFAOYSA-N
XLogP5.73
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (CID 66965885) is 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The InChIKey is RBWJYHBKWYHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-15-5-8-21(13-16(15)2)28-27(33)20-7-9-22-23(14-20)30-26(29-22)25-17(3)11-19(12-18(25)4)6-10-24(31)32/h5,7-9,11-14H,6,10H2,1-4H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is sourced from PubChem (CID 66965885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).