(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C32H32N4O4S — CID 46881942

IUPAC(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3cccs3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C32H32N4O4S/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-5-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-4-19-41-27)36(26)24-6-2-1-3-7-24/h4,8-16,19-20,24H,1-3,5-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+
InChIKeyUCFATWBELRLLLZ-LFIBNONCSA-N
MW568.70 g/mol
LogP6.66
Rot. Bonds8

About (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 46881942) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID46881942
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3cccs3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C32H32N4O4S/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-5-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-4-19-41-27)36(26)24-6-2-1-3-7-24/h4,8-16,19-20,24H,1-3,5-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+
InChIKeyUCFATWBELRLLLZ-LFIBNONCSA-N
XLogP6.66
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 46881942) is (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3cccs3)n4C3CCCCC3)CCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is UCFATWBELRLLLZ-LFIBNONCSA-N. The full InChI is InChI=1S/C32H32N4O4S/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-5-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-4-19-41-27)36(26)24-6-2-1-3-7-24/h4,8-16,19-20,24H,1-3,5-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+.
What are the key properties of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 568.70 g/mol, XLogP of 6.66, 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-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46881942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).