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

C33H38N4O6 — CID 10371118

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(=O)OC)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C33H38N4O6/c1-5-7-9-29-34-20-27(36(29)21-23-10-14-25(15-11-23)31(39)42-3)19-28-30(38)35(18-8-6-2)33(41)37(28)22-24-12-16-26(17-13-24)32(40)43-4/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-
InChIKeySYZQJPQJGIMIKE-USHMODERSA-N
MW586.69 g/mol
LogP5.45
Rot. Bonds13

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10371118) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10371118
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(=O)OC)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C33H38N4O6/c1-5-7-9-29-34-20-27(36(29)21-23-10-14-25(15-11-23)31(39)42-3)19-28-30(38)35(18-8-6-2)33(41)37(28)22-24-12-16-26(17-13-24)32(40)43-4/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-
InChIKeySYZQJPQJGIMIKE-USHMODERSA-N
XLogP5.45
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10371118) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-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-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(=O)OC)cc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is SYZQJPQJGIMIKE-USHMODERSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-5-7-9-29-34-20-27(36(29)21-23-10-14-25(15-11-23)31(39)42-3)19-28-30(38)35(18-8-6-2)33(41)37(28)22-24-12-16-26(17-13-24)32(40)43-4/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 586.69 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methoxycarbonylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10371118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).