2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid

C22H27N3O3S — CID 126515150

IUPAC2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid
SMILESCC(C)C(C(C)C)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)O)ccc21
InChIInChI=1S/C22H27N3O3S/c1-13(2)21(14(3)4)25-18-8-7-15(22(28)23-12-20(26)27)10-17(18)24-19(25)11-16-6-5-9-29-16/h5-10,13-14,21H,11-12H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyNFYZROBULZIPKQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.36
Rot. Bonds8

About 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid

2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid (PubChem CID 126515150) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid
PubChem CID126515150
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid
SMILESCC(C)C(C(C)C)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)O)ccc21
InChIInChI=1S/C22H27N3O3S/c1-13(2)21(14(3)4)25-18-8-7-15(22(28)23-12-20(26)27)10-17(18)24-19(25)11-16-6-5-9-29-16/h5-10,13-14,21H,11-12H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyNFYZROBULZIPKQ-UHFFFAOYSA-N
XLogP4.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123872779
5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 118427522
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
N-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123429267
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123417246
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515368

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid (CID 126515150) is 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid is CC(C)C(C(C)C)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)O)ccc21.
What is the InChIKey of 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid?
The InChIKey is NFYZROBULZIPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-13(2)21(14(3)4)25-18-8-7-15(22(28)23-12-20(26)27)10-17(18)24-19(25)11-16-6-5-9-29-16/h5-10,13-14,21H,11-12H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid?
2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid has a molecular weight of 413.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 126515150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).