(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid

C28H29FN2O3S — CID 157324925

IUPAC(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](Cc3ccc(F)cc3)C(=O)O)ccc21
InChIInChI=1S/C28H29FN2O3S/c1-3-22(4-2)31-25-12-9-19(15-24(25)30-27(31)17-23-6-5-13-35-23)26(32)16-20(28(33)34)14-18-7-10-21(29)11-8-18/h5-13,15,20,22H,3-4,14,16-17H2,1-2H3,(H,33,34)/t20-/m1/s1
InChIKeyBEPIIXJCKONHSQ-HXUWFJFHSA-N
MW492.62 g/mol
LogP6.71
Rot. Bonds11

About (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid

(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid (PubChem CID 157324925) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid
PubChem CID157324925
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](Cc3ccc(F)cc3)C(=O)O)ccc21
InChIInChI=1S/C28H29FN2O3S/c1-3-22(4-2)31-25-12-9-19(15-24(25)30-27(31)17-23-6-5-13-35-23)26(32)16-20(28(33)34)14-18-7-10-21(29)11-8-18/h5-13,15,20,22H,3-4,14,16-17H2,1-2H3,(H,33,34)/t20-/m1/s1
InChIKeyBEPIIXJCKONHSQ-HXUWFJFHSA-N
XLogP6.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cmf-019
CID 73442763
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
N-cyclohexyl-1-(3-hydroxypropyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10160476
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
N-cyclohexyl-N-methyl-1-phenethyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10163233
wALADin1
CID 42817381
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
(E)-1-[1-[2-oxo-2-(p-tolyl)ethyl]benzimidazol-2-yl]-3-(2-thienyl)prop-2-en-1-one
CID 5471214
Nocodozole
CID 44354620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid (CID 157324925) is (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@@H](Cc3ccc(F)cc3)C(=O)O)ccc21.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid?
The InChIKey is BEPIIXJCKONHSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-3-22(4-2)31-25-12-9-19(15-24(25)30-27(31)17-23-6-5-13-35-23)26(32)16-20(28(33)34)14-18-7-10-21(29)11-8-18/h5-13,15,20,22H,3-4,14,16-17H2,1-2H3,(H,33,34)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid?
(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid has a molecular weight of 492.62 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid is sourced from PubChem (CID 157324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).