(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C35H38N4O5 — CID 6480003

About (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6480003) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 6480003
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: C[C@H]1CCC[C@H](C)C1n1c(-c2ccoc2)nc2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)ccc21
• InChI: InChI=1S/C35H38N4O5/c1-22-6-5-7-23(2)31(22)39-29-14-11-25(20-28(29)37-32(39)26-16-19-44-21-26)33(42)38-35(17-3-4-18-35)34(43)36-27-12-8-24(9-13-27)10-15-30(40)41/h8-16,19-23,31H,3-7,17-18H2,1-2H3,(H,36,43)(H,38,42)(H,40,41)/b15-10+/t22-,23-/m0/s1
• InChIKey: BUCVRQUPNYMGBE-OMBARELNSA-N
• XLogP: 7.07
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.07
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-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 6480003) is (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is C[C@H]1CCC[C@H](C)C1n1c(-c2ccoc2)nc2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)ccc21.

What is the InChIKey of (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is BUCVRQUPNYMGBE-OMBARELNSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-22-6-5-7-23(2)31(22)39-29-14-11-25(20-28(29)37-32(39)26-16-19-44-21-26)33(42)38-35(17-3-4-18-35)34(43)36-27-12-8-24(9-13-27)10-15-30(40)41/h8-16,19-23,31H,3-7,17-18H2,1-2H3,(H,36,43)(H,38,42)(H,40,41)/b15-10+/t22-,23-/m0/s1.

What are the key properties of (E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 594.71 g/mol, XLogP of 7.07, 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-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6480003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).