1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C28H34N2O3S — CID 158600777

IUPAC1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CCCC[C@H]1n1c(Cc2cccs2)nc2cc(C(=O)CC3(C(=O)O)CCCCC3)ccc21
InChIInChI=1S/C28H34N2O3S/c1-19-8-3-4-10-23(19)30-24-12-11-20(16-22(24)29-26(30)17-21-9-7-15-34-21)25(31)18-28(27(32)33)13-5-2-6-14-28/h7,9,11-12,15-16,19,23H,2-6,8,10,13-14,17-18H2,1H3,(H,32,33)/t19-,23-/m1/s1
InChIKeyHVPLUPCIRPYUGV-AUSIDOKSSA-N
MW478.66 g/mol
LogP7.05
Rot. Bonds7

About 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 158600777) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID158600777
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CCCC[C@H]1n1c(Cc2cccs2)nc2cc(C(=O)CC3(C(=O)O)CCCCC3)ccc21
InChIInChI=1S/C28H34N2O3S/c1-19-8-3-4-10-23(19)30-24-12-11-20(16-22(24)29-26(30)17-21-9-7-15-34-21)25(31)18-28(27(32)33)13-5-2-6-14-28/h7,9,11-12,15-16,19,23H,2-6,8,10,13-14,17-18H2,1H3,(H,32,33)/t19-,23-/m1/s1
InChIKeyHVPLUPCIRPYUGV-AUSIDOKSSA-N
XLogP7.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 158600777) is 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is C[C@@H]1CCCC[C@H]1n1c(Cc2cccs2)nc2cc(C(=O)CC3(C(=O)O)CCCCC3)ccc21.
What is the InChIKey of 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is HVPLUPCIRPYUGV-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-19-8-3-4-10-23(19)30-24-12-11-20(16-22(24)29-26(30)17-21-9-7-15-34-21)25(31)18-28(27(32)33)13-5-2-6-14-28/h7,9,11-12,15-16,19,23H,2-6,8,10,13-14,17-18H2,1H3,(H,32,33)/t19-,23-/m1/s1.
What are the key properties of 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 478.66 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158600777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).