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

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

(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479979) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID	6479979
Molecular Formula	C32H32N4O5
Molecular Weight	552.63 g/mol
Exact Mass	552.24
IUPAC Name	(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-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(-c3ccoc3)n4C3CCCC3)CCCC2)cc1
InChI	InChI=1S/C32H32N4O5/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-3-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-1-2-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+
InChIKey	ASRMXVAVMUFADB-NTEUORMPSA-N
XLogP	6.19
TPSA	126.46 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 6479979) is (E)-3-[4-[[1-[[1-cyclopentyl-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-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-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(-c3ccoc3)n4C3CCCC3)CCCC2)cc1.

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

The InChIKey is ASRMXVAVMUFADB-NTEUORMPSA-N. The full InChI is InChI=1S/C32H32N4O5/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-3-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-1-2-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+.

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

(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 552.63 g/mol, XLogP of 6.19, 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-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).