3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid

C32H34N4O6 — CID 3012666

IUPAC3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)CCCC1
InChIInChI=1S/C32H34N4O6/c1-41-27-12-10-21(30(38)39)18-25(27)34-31(40)32(14-5-6-15-32)35-29(37)20-9-11-26-24(17-20)33-28(22-13-16-42-19-22)36(26)23-7-3-2-4-8-23/h9-13,16-19,23H,2-8,14-15H2,1H3,(H,34,40)(H,35,37)(H,38,39)
InChIKeyQSTNIXXKNASUOB-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.19
Rot. Bonds8

About 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid

3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid (PubChem CID 3012666) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid
PubChem CID3012666
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)CCCC1
InChIInChI=1S/C32H34N4O6/c1-41-27-12-10-21(30(38)39)18-25(27)34-31(40)32(14-5-6-15-32)35-29(37)20-9-11-26-24(17-20)33-28(22-13-16-42-19-22)36(26)23-7-3-2-4-8-23/h9-13,16-19,23H,2-8,14-15H2,1H3,(H,34,40)(H,35,37)(H,38,39)
InChIKeyQSTNIXXKNASUOB-UHFFFAOYSA-N
XLogP6.19
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid (CID 3012666) is 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)CCCC1.
What is the InChIKey of 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid?
The InChIKey is QSTNIXXKNASUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-41-27-12-10-21(30(38)39)18-25(27)34-31(40)32(14-5-6-15-32)35-29(37)20-9-11-26-24(17-20)33-28(22-13-16-42-19-22)36(26)23-7-3-2-4-8-23/h9-13,16-19,23H,2-8,14-15H2,1H3,(H,34,40)(H,35,37)(H,38,39).
What are the key properties of 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid?
3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid has a molecular weight of 570.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 3012666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).