methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C30H36N4O4S — CID 10030426

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-
InChIKeyHTJGALGADDWWDT-ITYLOYPMSA-N
MW548.71 g/mol
LogP5.77
Rot. Bonds13

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10030426) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10030426
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-
InChIKeyHTJGALGADDWWDT-ITYLOYPMSA-N
XLogP5.77
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

Eprosartan
CID 5281037
Eprosartan Mesylate
CID 5282474
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
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
(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 14952932
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
CID 14952951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10030426) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is HTJGALGADDWWDT-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 548.71 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).