3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid

C23H27N3O4 — CID 126515254

IUPAC3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCC1CCCCC1n1c(Cc2ccco2)nc2cc(C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C23H27N3O4/c1-15-5-2-3-7-19(15)26-20-9-8-16(23(29)24-11-10-22(27)28)13-18(20)25-21(26)14-17-6-4-12-30-17/h4,6,8-9,12-13,15,19H,2-3,5,7,10-11,14H2,1H3,(H,24,29)(H,27,28)
InChIKeyIVUZMHGRDGCVQI-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.18
Rot. Bonds7

About 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 126515254) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID126515254
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCC1CCCCC1n1c(Cc2ccco2)nc2cc(C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C23H27N3O4/c1-15-5-2-3-7-19(15)26-20-9-8-16(23(29)24-11-10-22(27)28)13-18(20)25-21(26)14-17-6-4-12-30-17/h4,6,8-9,12-13,15,19H,2-3,5,7,10-11,14H2,1H3,(H,24,29)(H,27,28)
InChIKeyIVUZMHGRDGCVQI-UHFFFAOYSA-N
XLogP4.18
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 90079576
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid
CID 90083756
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880
(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 90087663
3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087356
3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 123808749
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087655
1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 90087537
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 90087360
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 158600777

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 126515254) is 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid is CC1CCCCC1n1c(Cc2ccco2)nc2cc(C(=O)NCCC(=O)O)ccc21.
What is the InChIKey of 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is IVUZMHGRDGCVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-5-2-3-7-19(15)26-20-9-8-16(23(29)24-11-10-22(27)28)13-18(20)25-21(26)14-17-6-4-12-30-17/h4,6,8-9,12-13,15,19H,2-3,5,7,10-11,14H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 409.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 126515254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).