dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate

C28H30N2O8 — CID 59837887

IUPACdibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
SMILESCC(=O)CCC1C(=O)N(C(=O)OCc2ccccc2)C(CCC(C)=O)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O8/c1-19(31)13-15-23-25(33)30(28(36)38-18-22-11-7-4-8-12-22)24(16-14-20(2)32)26(34)29(23)27(35)37-17-21-9-5-3-6-10-21/h3-12,23-24H,13-18H2,1-2H3
InChIKeyFMOPYRJVUHVJMD-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.81
Rot. Bonds10

About dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate

dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate (PubChem CID 59837887) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
PubChem CID59837887
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Namedibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
SMILESCC(=O)CCC1C(=O)N(C(=O)OCc2ccccc2)C(CCC(C)=O)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O8/c1-19(31)13-15-23-25(33)30(28(36)38-18-22-11-7-4-8-12-22)24(16-14-20(2)32)26(34)29(23)27(35)37-17-21-9-5-3-6-10-21/h3-12,23-24H,13-18H2,1-2H3
InChIKeyFMOPYRJVUHVJMD-UHFFFAOYSA-N
XLogP3.81
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 101491879
benzyl 12-oxotridecanoate
CID 21035822
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate
CID 10467824
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzene;benzyl 2-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 23057926
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate?
The IUPAC name of dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate (CID 59837887) is dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate is CC(=O)CCC1C(=O)N(C(=O)OCc2ccccc2)C(CCC(C)=O)C(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate?
The InChIKey is FMOPYRJVUHVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-19(31)13-15-23-25(33)30(28(36)38-18-22-11-7-4-8-12-22)24(16-14-20(2)32)26(34)29(23)27(35)37-17-21-9-5-3-6-10-21/h3-12,23-24H,13-18H2,1-2H3.
What are the key properties of dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate?
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate has a molecular weight of 522.55 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 59837887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).