4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

C29H34N4O4S — CID 10030062

IUPAC4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)c2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N4O4S/c1-4-6-8-26-30-16-24(32(26)17-21-9-11-23(12-10-21)28(35)36)15-25-27(34)31(13-7-5-2)29(37)33(25)18-22-14-20(3)38-19-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,35,36)/b25-15-
InChIKeyMNWZXJWLJLHHBN-MYYYXRDXSA-N
MW534.68 g/mol
LogP5.95
Rot. Bonds12

About 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10030062) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10030062
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)c2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N4O4S/c1-4-6-8-26-30-16-24(32(26)17-21-9-11-23(12-10-21)28(35)36)15-25-27(34)31(13-7-5-2)29(37)33(25)18-22-14-20(3)38-19-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,35,36)/b25-15-
InChIKeyMNWZXJWLJLHHBN-MYYYXRDXSA-N
XLogP5.95
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 5281037
Eprosartan Mesylate
CID 5282474
SB-203220
CID 9869504
4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[5-[(E)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10007362
4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10030110
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10256602
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
CID 10321941
Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10414338
4-[[2-butyl-5-[(E)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10480309
(E)-4-[[2-Butyl-5-[2-(1H-tetrazol-5-yl)-3-(2-thienyl)-1-propenyl]-1H-imidazol-1-yl]methyl]-Benzoic Acid
CID 14952893

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10030062) is 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)c2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is MNWZXJWLJLHHBN-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-6-8-26-30-16-24(32(26)17-21-9-11-23(12-10-21)28(35)36)15-25-27(34)31(13-7-5-2)29(37)33(25)18-22-14-20(3)38-19-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,35,36)/b25-15-.
What are the key properties of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 534.68 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).