benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate

C32H34N4O5 — CID 19975176

IUPACbenzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate
SMILESO=C(CCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H34N4O5/c37-28(34-20-22-35(23-21-34)31(40)41-24-25-12-4-1-5-13-25)18-10-11-19-36-29(38)32(33-30(36)39,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17H,10-11,18-24H2,(H,33,39)
InChIKeyOXZSVNMAOOMREC-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.13
Rot. Bonds9

About benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate

benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate (PubChem CID 19975176) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate
PubChem CID19975176
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Namebenzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate
SMILESO=C(CCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H34N4O5/c37-28(34-20-22-35(23-21-34)31(40)41-24-25-12-4-1-5-13-25)18-10-11-19-36-29(38)32(33-30(36)39,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17H,10-11,18-24H2,(H,33,39)
InChIKeyOXZSVNMAOOMREC-UHFFFAOYSA-N
XLogP4.13
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5182758
2-amino-5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoic acid
CID 3084726
3-hexyl-5,5-diphenylimidazolidine-2,4-dione
CID 24860362
5,5-diphenyl-3-(3-sulfanylpropyl)imidazolidine-2,4-dione
CID 102066490
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
S-[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl] 2-aminoethanethioate
CID 54266354
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl piperidine-1-carboxylate
CID 158057698
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate (CID 19975176) is benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate is O=C(CCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate?
The InChIKey is OXZSVNMAOOMREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-28(34-20-22-35(23-21-34)31(40)41-24-25-12-4-1-5-13-25)18-10-11-19-36-29(38)32(33-30(36)39,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17H,10-11,18-24H2,(H,33,39).
What are the key properties of benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate?
benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19975176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).