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

C32H32N4O4S — CID 46881940

IUPAC(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-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(-c3ccsc3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C32H32N4O4S/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-2-1-3-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+
InChIKeyOJKPCUUDMCQGED-NTEUORMPSA-N
MW568.70 g/mol
LogP6.66
Rot. Bonds8

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

(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 46881940) 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-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID46881940
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-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(-c3ccsc3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C32H32N4O4S/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-2-1-3-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+
InChIKeyOJKPCUUDMCQGED-NTEUORMPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 46881940) is (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-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-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-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(-c3ccsc3)n4C3CCCCC3)CCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is OJKPCUUDMCQGED-NTEUORMPSA-N. The full InChI is InChI=1S/C32H32N4O4S/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-2-1-3-6-25/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-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-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-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46881940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).