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

C34H35N5O4 — CID 135528530

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

(E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 135528530) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 135528530
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)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(-c3ccc[nH]3)n4C3CC4CCC3C4)CCCC2)cc1
• InChI: InChI=1S/C34H35N5O4/c40-30(41)14-8-21-6-11-25(12-7-21)36-33(43)34(15-1-2-16-34)38-32(42)24-10-13-28-27(20-24)37-31(26-4-3-17-35-26)39(28)29-19-22-5-9-23(29)18-22/h3-4,6-8,10-14,17,20,22-23,29,35H,1-2,5,9,15-16,18-19H2,(H,36,43)(H,38,42)(H,40,41)/b14-8+
• InChIKey: DSNMJXVHQJMEEF-RIYZIHGNSA-N
• XLogP: 6.17
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 135528530) is (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)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(-c3ccc[nH]3)n4C3CC4CCC3C4)CCCC2)cc1.

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

The InChIKey is DSNMJXVHQJMEEF-RIYZIHGNSA-N. The full InChI is InChI=1S/C34H35N5O4/c40-30(41)14-8-21-6-11-25(12-7-21)36-33(43)34(15-1-2-16-34)38-32(42)24-10-13-28-27(20-24)37-31(26-4-3-17-35-26)39(28)29-19-22-5-9-23(29)18-22/h3-4,6-8,10-14,17,20,22-23,29,35H,1-2,5,9,15-16,18-19H2,(H,36,43)(H,38,42)(H,40,41)/b14-8+.

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

(E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 577.69 g/mol, XLogP of 6.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[1-(2-bicyclo[2.2.1]heptanyl)-2-(1H-pyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135528530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).