(E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid

C30H29ClN4O5 — CID 6479937

About (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid (PubChem CID 6479937) has the molecular formula C30H29ClN4O5 and a molecular weight of 561.04 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
• PubChem CID: 6479937
• Molecular Formula: C30H29ClN4O5
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.18
• IUPAC Name: (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
• SMILES: CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(Cl)c(/C=C/C(=O)O)c1
• InChI: InChI=1S/C30H29ClN4O5/c1-18(29(38)33-22-9-10-24(31)19(15-22)8-12-27(36)37)32-30(39)20-7-11-26-25(16-20)34-28(21-13-14-40-17-21)35(26)23-5-3-2-4-6-23/h7-18,23H,2-6H2,1H3,(H,32,39)(H,33,38)(H,36,37)/b12-8+
• InChIKey: WKUHMGBIVWJJDM-XYOKQWHBSA-N
• XLogP: 6.31
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	6.31
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-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid (CID 6479937) is (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid is CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(Cl)c(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid?

The InChIKey is WKUHMGBIVWJJDM-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H29ClN4O5/c1-18(29(38)33-22-9-10-24(31)19(15-22)8-12-27(36)37)32-30(39)20-7-11-26-25(16-20)34-28(21-13-14-40-17-21)35(26)23-5-3-2-4-6-23/h7-18,23H,2-6H2,1H3,(H,32,39)(H,33,38)(H,36,37)/b12-8+.

What are the key properties of (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid?

(E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 561.04 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).