tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate

C38H49Cl2N3O6 — CID 23380031

IUPACtetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)C(C(=O)C2(C)CC2)N2C(=O)CN(Cc3ccccc3)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C38H49Cl2N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-49-36(47)28-23-31(30(40)24-29(28)39)41-35(46)33(34(45)38(2)20-21-38)43-32(44)26-42(37(43)48)25-27-18-15-14-16-19-27/h14-16,18-19,23-24,33H,3-13,17,20-22,25-26H2,1-2H3,(H,41,46)
InChIKeyIDKLHQMXBBXAIS-UHFFFAOYSA-N
MW714.73 g/mol
LogP8.99
Rot. Bonds21

About tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate

tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate (PubChem CID 23380031) has the molecular formula C38H49Cl2N3O6 and a molecular weight of 714.73 g/mol. Its IUPAC name is tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate.

Molecular Properties

Compound Nametetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate
PubChem CID23380031
Molecular FormulaC38H49Cl2N3O6
Molecular Weight714.73 g/mol
Exact Mass713.30
IUPAC Nametetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)C(C(=O)C2(C)CC2)N2C(=O)CN(Cc3ccccc3)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C38H49Cl2N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-49-36(47)28-23-31(30(40)24-29(28)39)41-35(46)33(34(45)38(2)20-21-38)43-32(44)26-42(37(43)48)25-27-18-15-14-16-19-27/h14-16,18-19,23-24,33H,3-13,17,20-22,25-26H2,1-2H3,(H,41,46)
InChIKeyIDKLHQMXBBXAIS-UHFFFAOYSA-N
XLogP8.99
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.73
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate with MolForge

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Related Compounds

2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
CID 20821043
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide
CID 20821057
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate?
The IUPAC name of tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate (CID 23380031) is tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate.
What is the SMILES notation for tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate?
The canonical SMILES for tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate is CCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)C(C(=O)C2(C)CC2)N2C(=O)CN(Cc3ccccc3)C2=O)c(Cl)cc1Cl.
What is the InChIKey of tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate?
The InChIKey is IDKLHQMXBBXAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49Cl2N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-49-36(47)28-23-31(30(40)24-29(28)39)41-35(46)33(34(45)38(2)20-21-38)43-32(44)26-42(37(43)48)25-27-18-15-14-16-19-27/h14-16,18-19,23-24,33H,3-13,17,20-22,25-26H2,1-2H3,(H,41,46).
What are the key properties of tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate?
tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate has a molecular weight of 714.73 g/mol, XLogP of 8.99, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate is sourced from PubChem (CID 23380031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).