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

C26H32N8O4 — CID 10391950

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H32N8O4/c1-4-6-8-23-27-15-20(33(23)16-18-9-11-19(12-10-18)25(36)38-3)14-21-24(35)32(13-7-5-2)26(37)34(21)17-22-28-30-31-29-22/h9-12,14-15H,4-8,13,16-17H2,1-3H3,(H,28,29,30,31)/b21-14-
InChIKeySKNMDFCVYBECQT-STZFKDTASA-N
MW520.59 g/mol
LogP3.18
Rot. Bonds12

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10391950) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10391950
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H32N8O4/c1-4-6-8-23-27-15-20(33(23)16-18-9-11-19(12-10-18)25(36)38-3)14-21-24(35)32(13-7-5-2)26(37)34(21)17-22-28-30-31-29-22/h9-12,14-15H,4-8,13,16-17H2,1-3H3,(H,28,29,30,31)/b21-14-
InChIKeySKNMDFCVYBECQT-STZFKDTASA-N
XLogP3.18
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10391950) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is SKNMDFCVYBECQT-STZFKDTASA-N. The full InChI is InChI=1S/C26H32N8O4/c1-4-6-8-23-27-15-20(33(23)16-18-9-11-19(12-10-18)25(36)38-3)14-21-24(35)32(13-7-5-2)26(37)34(21)17-22-28-30-31-29-22/h9-12,14-15H,4-8,13,16-17H2,1-3H3,(H,28,29,30,31)/b21-14-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 520.59 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2H-tetrazol-5-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10391950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).