5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C34H34N4O5S — CID 3012717

IUPAC5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc12
InChIInChI=1S/C34H34N4O5S/c1-20-25-18-23(10-12-28(25)44-29(20)32(40)41)35-33(42)34(14-5-6-15-34)37-31(39)21-9-11-27-26(17-21)36-30(22-13-16-43-19-22)38(27)24-7-3-2-4-8-24/h9-13,16-19,24H,2-8,14-15H2,1H3,(H,35,42)(H,37,39)(H,40,41)
InChIKeyONVVNJLLKKONJZ-UHFFFAOYSA-N
MW610.74 g/mol
LogP7.70
Rot. Bonds7

About 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 3012717) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID3012717
Molecular FormulaC34H34N4O5S
Molecular Weight610.74 g/mol
Exact Mass610.22
IUPAC Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc12
InChIInChI=1S/C34H34N4O5S/c1-20-25-18-23(10-12-28(25)44-29(20)32(40)41)35-33(42)34(14-5-6-15-34)37-31(39)21-9-11-27-26(17-21)36-30(22-13-16-43-19-22)38(27)24-7-3-2-4-8-24/h9-13,16-19,24H,2-8,14-15H2,1H3,(H,35,42)(H,37,39)(H,40,41)
InChIKeyONVVNJLLKKONJZ-UHFFFAOYSA-N
XLogP7.70
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479956
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
CID 6479958
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479965
4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012674
5-[[3-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012722
(E)-3-[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
CID 6479934
(E)-3-[4-[[(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479948
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479949
(2E)-3-{4-[(N-{[1-Cyclohexyl-2-(3-furyl)-1H-benzimidazol-5-yl]carbonyl}glycyl)amino]phenyl}acrylic acid
CID 6479960
(2E)-3-{4-[(N-{[1-Cyclohexyl-2-(3-furyl)-1H-benzimidazol-5-yl]carbonyl}-2-methylalanyl)amino]phenyl}acrylic acid
CID 6479964
(E)-3-[4-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
CID 6479966

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 3012717) is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc12.
What is the InChIKey of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is ONVVNJLLKKONJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-20-25-18-23(10-12-28(25)44-29(20)32(40)41)35-33(42)34(14-5-6-15-34)37-31(39)21-9-11-27-26(17-21)36-30(22-13-16-43-19-22)38(27)24-7-3-2-4-8-24/h9-13,16-19,24H,2-8,14-15H2,1H3,(H,35,42)(H,37,39)(H,40,41).
What are the key properties of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 610.74 g/mol, XLogP of 7.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 3012717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).