1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C30H29N3O5 — CID 23515751

IUPAC1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIInChI=1S/C30H29N3O5/c1-2-38-27(34)17-19-7-14-23(15-8-19)31-29(35)21-11-9-20(10-12-21)28-32-25-18-22(30(36)37)13-16-26(25)33(28)24-5-3-4-6-24/h7-16,18,24H,2-6,17H2,1H3,(H,31,35)(H,36,37)
InChIKeyNDAVQZOFYPQJFD-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.87
Rot. Bonds8

About 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515751) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515751
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIInChI=1S/C30H29N3O5/c1-2-38-27(34)17-19-7-14-23(15-8-19)31-29(35)21-11-9-20(10-12-21)28-32-25-18-22(30(36)37)13-16-26(25)33(28)24-5-3-4-6-24/h7-16,18,24H,2-6,17H2,1H3,(H,31,35)(H,36,37)
InChIKeyNDAVQZOFYPQJFD-UHFFFAOYSA-N
XLogP5.87
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515751) is 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is CCOC(=O)Cc1ccc(NC(=O)c2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1.
What is the InChIKey of 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is NDAVQZOFYPQJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-2-38-27(34)17-19-7-14-23(15-8-19)31-29(35)21-11-9-20(10-12-21)28-32-25-18-22(30(36)37)13-16-26(25)33(28)24-5-3-4-6-24/h7-16,18,24H,2-6,17H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).