5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

C25H33N3O3S — CID 118427522

IUPAC5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(=O)O)C(C)C)ccc21
InChIInChI=1S/C25H33N3O3S/c1-5-18(6-2)28-22-11-9-17(25(31)27-20(16(3)4)10-12-24(29)30)14-21(22)26-23(28)15-19-8-7-13-32-19/h7-9,11,13-14,16,18,20H,5-6,10,12,15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyMSOMEXKHICDIMV-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.67
Rot. Bonds11

About 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 118427522) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID118427522
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(=O)O)C(C)C)ccc21
InChIInChI=1S/C25H33N3O3S/c1-5-18(6-2)28-22-11-9-17(25(31)27-20(16(3)4)10-12-24(29)30)14-21(22)26-23(28)15-19-8-7-13-32-19/h7-9,11,13-14,16,18,20H,5-6,10,12,15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyMSOMEXKHICDIMV-UHFFFAOYSA-N
XLogP5.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (CID 118427522) is 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(=O)O)C(C)C)ccc21.
What is the InChIKey of 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is MSOMEXKHICDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-5-18(6-2)28-22-11-9-17(25(31)27-20(16(3)4)10-12-24(29)30)14-21(22)26-23(28)15-19-8-7-13-32-19/h7-9,11,13-14,16,18,20H,5-6,10,12,15H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 455.62 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118427522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).