dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C46H67N3O5S — CID 10033167

IUPACdipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC(C)C)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C
InChIInChI=1S/C46H67N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33,43,47H,9-21,25,30H2,1-8H3,(H,48,49)
InChIKeyXIQCCVRGXJUZJS-UHFFFAOYSA-N
MW774.13 g/mol
LogP11.89
Rot. Bonds24

About dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10033167) has the molecular formula C46H67N3O5S and a molecular weight of 774.13 g/mol. Its IUPAC name is dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10033167
Molecular FormulaC46H67N3O5S
Molecular Weight774.13 g/mol
Exact Mass773.48
IUPAC Namedipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC(C)C)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C
InChIInChI=1S/C46H67N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33,43,47H,9-21,25,30H2,1-8H3,(H,48,49)
InChIKeyXIQCCVRGXJUZJS-UHFFFAOYSA-N
XLogP11.89
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.13
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10462763
dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032785
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11765499
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10197278
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 10153585
3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10175721
5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
CID 10218997
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 59218324
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755848

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10033167) is dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1C1C(C(=O)OC(C)C)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XIQCCVRGXJUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N3O5S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-26-24-29-39(52-31(2)3)41(35)43-40(44(50)53-32(4)5)34(8)47-38(42(43)45(51)54-33(6)7)30-55-46-48-36-27-22-23-28-37(36)49-46/h22-24,26-29,31-33,43,47H,9-21,25,30H2,1-8H3,(H,48,49).
What are the key properties of dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 774.13 g/mol, XLogP of 11.89, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10033167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).