2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid

C28H31N3O3S — CID 90079549

IUPAC2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC)(C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C28H31N3O3S/c1-4-21(5-2)31-24-15-14-19(17-23(24)29-25(31)18-22-13-10-16-35-22)26(32)30-28(6-3,27(33)34)20-11-8-7-9-12-20/h7-17,21H,4-6,18H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyWKUGBGCROLKXKD-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.17
Rot. Bonds10

About 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid

2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid (PubChem CID 90079549) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid
PubChem CID90079549
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC)(C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C28H31N3O3S/c1-4-21(5-2)31-24-15-14-19(17-23(24)29-25(31)18-22-13-10-16-35-22)26(32)30-28(6-3,27(33)34)20-11-8-7-9-12-20/h7-17,21H,4-6,18H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyWKUGBGCROLKXKD-UHFFFAOYSA-N
XLogP6.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid (CID 90079549) is 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC)(C(=O)O)c3ccccc3)ccc21.
What is the InChIKey of 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid?
The InChIKey is WKUGBGCROLKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-21(5-2)31-24-15-14-19(17-23(24)29-25(31)18-22-13-10-16-35-22)26(32)30-28(6-3,27(33)34)20-11-8-7-9-12-20/h7-17,21H,4-6,18H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid?
2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid has a molecular weight of 489.64 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 90079549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).