(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C37H36N4O6 — CID 10122059

About (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 10122059) has the molecular formula C37H36N4O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 10122059
• Molecular Formula: C37H36N4O6
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.26
• IUPAC Name: (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-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(-c3cccc5c3OCO5)n4C3CC4CCC3C4)CCCC2)cc1
• InChI: InChI=1S/C37H36N4O6/c42-32(43)15-9-22-7-12-26(13-8-22)38-36(45)37(16-1-2-17-37)40-35(44)25-11-14-29-28(20-25)39-34(27-4-3-5-31-33(27)47-21-46-31)41(29)30-19-23-6-10-24(30)18-23/h3-5,7-9,11-15,20,23-24,30H,1-2,6,10,16-19,21H2,(H,38,45)(H,40,44)(H,42,43)/b15-9+
• InChIKey: JKIPMLPCKQDXAE-OQLLNIDSSA-N
• XLogP: 6.57
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 10122059) is (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-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(-c3cccc5c3OCO5)n4C3CC4CCC3C4)CCCC2)cc1.

What is the InChIKey of (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is JKIPMLPCKQDXAE-OQLLNIDSSA-N. The full InChI is InChI=1S/C37H36N4O6/c42-32(43)15-9-22-7-12-26(13-8-22)38-36(45)37(16-1-2-17-37)40-35(44)25-11-14-29-28(20-25)39-34(27-4-3-5-31-33(27)47-21-46-31)41(29)30-19-23-6-10-24(30)18-23/h3-5,7-9,11-15,20,23-24,30H,1-2,6,10,16-19,21H2,(H,38,45)(H,40,44)(H,42,43)/b15-9+.

What are the key properties of (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 632.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-(2-bicyclo[2.2.1]heptanyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10122059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).