potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate

C25H32KN3O3S — CID 155529276

IUPACpotassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)ccc21.[K+]
InChIInChI=1S/C25H33N3O3S.K/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20;/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30);/q;+1/p-1/t18-;/m0./s1
InChIKeyORYLXOAGQJKZTE-FERBBOLQSA-M
MW493.71 g/mol
LogP1.34
Rot. Bonds11

About potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate

potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate (PubChem CID 155529276) has the molecular formula C25H32KN3O3S and a molecular weight of 493.71 g/mol. Its IUPAC name is potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namepotassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
PubChem CID155529276
Molecular FormulaC25H32KN3O3S
Molecular Weight493.71 g/mol
Exact Mass493.18
IUPAC Namepotassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)ccc21.[K+]
InChIInChI=1S/C25H33N3O3S.K/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20;/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30);/q;+1/p-1/t18-;/m0./s1
InChIKeyORYLXOAGQJKZTE-FERBBOLQSA-M
XLogP1.34
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate?
The IUPAC name of potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate (CID 155529276) is potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate.
What is the SMILES notation for potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate?
The canonical SMILES for potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)ccc21.[K+].
What is the InChIKey of potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate?
The InChIKey is ORYLXOAGQJKZTE-FERBBOLQSA-M. The full InChI is InChI=1S/C25H33N3O3S.K/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20;/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate?
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate has a molecular weight of 493.71 g/mol, XLogP of 1.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate is sourced from PubChem (CID 155529276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).