methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C28H34N6O4 — CID 10052319

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cnc[nH]2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H34N6O4/c1-4-6-8-25-30-16-23(33(25)17-20-9-11-21(12-10-20)27(36)38-3)14-24-26(35)32(13-7-5-2)28(37)34(24)18-22-15-29-19-31-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,29,31)/b24-14-
InChIKeyLLTIWGZZYQICSH-OYKKKHCWSA-N
MW518.62 g/mol
LogP4.39
Rot. Bonds12

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10052319) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10052319
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cnc[nH]2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H34N6O4/c1-4-6-8-25-30-16-23(33(25)17-20-9-11-21(12-10-20)27(36)38-3)14-24-26(35)32(13-7-5-2)28(37)34(24)18-22-15-29-19-31-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,29,31)/b24-14-
InChIKeyLLTIWGZZYQICSH-OYKKKHCWSA-N
XLogP4.39
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10052319) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cnc[nH]2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is LLTIWGZZYQICSH-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-4-6-8-25-30-16-23(33(25)17-20-9-11-21(12-10-20)27(36)38-3)14-24-26(35)32(13-7-5-2)28(37)34(24)18-22-15-29-19-31-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,29,31)/b24-14-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 518.62 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 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-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10052319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).