2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid

C26H32N2O6 — CID 167035759

IUPAC2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3cc(C(=O)O)ccc3n2C)OCC2CCC2)cc(OC)c1C
InChIInChI=1S/C26H32N2O6/c1-15-21(32-3)11-18(12-22(15)33-4)25(29)23(34-14-16-6-5-7-16)13-24-27-19-10-17(26(30)31)8-9-20(19)28(24)2/h8-12,16,23,25,29H,5-7,13-14H2,1-4H3,(H,30,31)/t23-,25+/m0/s1
InChIKeyALAOVRCXRVTONU-UKILVPOCSA-N
MW468.55 g/mol
LogP4.06
Rot. Bonds10

About 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid

2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 167035759) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID167035759
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cc2nc3cc(C(=O)O)ccc3n2C)OCC2CCC2)cc(OC)c1C
InChIInChI=1S/C26H32N2O6/c1-15-21(32-3)11-18(12-22(15)33-4)25(29)23(34-14-16-6-5-7-16)13-24-27-19-10-17(26(30)31)8-9-20(19)28(24)2/h8-12,16,23,25,29H,5-7,13-14H2,1-4H3,(H,30,31)/t23-,25+/m0/s1
InChIKeyALAOVRCXRVTONU-UKILVPOCSA-N
XLogP4.06
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
2-(3-methoxy-4-pyridinyl)-1-methylbenzimidazole-5-carboxylic acid
CID 105063785
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106137169
2-(3-methoxythiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 81122968
2-cyclobutyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82488604
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892629
(2S)-2-[2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-methyl-1,3-thiazol-4-yl]propanoic acid
CID 167035849
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
2-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxylic acid
CID 61465273
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid (CID 167035759) is 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid is COc1cc([C@@H](O)[C@H](Cc2nc3cc(C(=O)O)ccc3n2C)OCC2CCC2)cc(OC)c1C.
What is the InChIKey of 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is ALAOVRCXRVTONU-UKILVPOCSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-15-21(32-3)11-18(12-22(15)33-4)25(29)23(34-14-16-6-5-7-16)13-24-27-19-10-17(26(30)31)8-9-20(19)28(24)2/h8-12,16,23,25,29H,5-7,13-14H2,1-4H3,(H,30,31)/t23-,25+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid?
2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(cyclobutylmethoxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 167035759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).