(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C33H34N4O4S — CID 6480016

About (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6480016) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 6480016
• Molecular Formula: C33H34N4O4S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.23
• IUPAC Name: (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3cccs3)n4C3CCCCC3)CCCC2)cc1
• InChI: InChI=1S/C33H34N4O4S/c38-29(39)17-12-22-10-14-24(15-11-22)34-32(41)33(18-4-5-19-33)36-31(40)23-13-16-27-26(21-23)35-30(28-9-6-20-42-28)37(27)25-7-2-1-3-8-25/h6,9-17,20-21,25H,1-5,7-8,18-19H2,(H,34,41)(H,36,40)(H,38,39)/b17-12+
• InChIKey: IWQBALLMJRUHPG-SFQUDFHCSA-N
• XLogP: 7.05
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 6480016) is (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3cccs3)n4C3CCCCC3)CCCC2)cc1.

What is the InChIKey of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is IWQBALLMJRUHPG-SFQUDFHCSA-N. The full InChI is InChI=1S/C33H34N4O4S/c38-29(39)17-12-22-10-14-24(15-11-22)34-32(41)33(18-4-5-19-33)36-31(40)23-13-16-27-26(21-23)35-30(28-9-6-20-42-28)37(27)25-7-2-1-3-8-25/h6,9-17,20-21,25H,1-5,7-8,18-19H2,(H,34,41)(H,36,40)(H,38,39)/b17-12+.

What are the key properties of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 582.73 g/mol, XLogP of 7.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).