dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate

C27H30N4O8 — CID 59142715

IUPACdibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
SMILESO=C(NC1CN(C(=O)OCc2ccccc2)CCCN(C(=O)OCc2ccccc2)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C27H30N4O8/c32-23-12-13-24(33)31(23)39-25(34)28-22-16-29(26(35)37-18-20-8-3-1-4-9-20)14-7-15-30(17-22)27(36)38-19-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2,(H,28,34)
InChIKeyOTNHXZMXQJTKTP-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.83
Rot. Bonds6

About dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate

dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate (PubChem CID 59142715) has the molecular formula C27H30N4O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
PubChem CID59142715
Molecular FormulaC27H30N4O8
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Namedibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
SMILESO=C(NC1CN(C(=O)OCc2ccccc2)CCCN(C(=O)OCc2ccccc2)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C27H30N4O8/c32-23-12-13-24(33)31(23)39-25(34)28-22-16-29(26(35)37-18-20-8-3-1-4-9-20)14-7-15-30(17-22)27(36)38-19-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2,(H,28,34)
InChIKeyOTNHXZMXQJTKTP-UHFFFAOYSA-N
XLogP2.83
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate with MolForge

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Related Compounds

benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
CID 72527776
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
CID 59142696

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate?
The IUPAC name of dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate (CID 59142715) is dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate.
What is the SMILES notation for dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate?
The canonical SMILES for dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate is O=C(NC1CN(C(=O)OCc2ccccc2)CCCN(C(=O)OCc2ccccc2)C1)ON1C(=O)CCC1=O.
What is the InChIKey of dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate?
The InChIKey is OTNHXZMXQJTKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O8/c32-23-12-13-24(33)31(23)39-25(34)28-22-16-29(26(35)37-18-20-8-3-1-4-9-20)14-7-15-30(17-22)27(36)38-19-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2,(H,28,34).
What are the key properties of dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate?
dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate has a molecular weight of 538.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate is sourced from PubChem (CID 59142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).