dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

C28H38N2O8 — CID 2829026

IUPACdibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1
InChIInChI=1S/C28H38N2O8/c31-27(37-23-25-7-3-1-4-8-25)29-11-15-33-19-21-35-17-13-30(14-18-36-22-20-34-16-12-29)28(32)38-24-26-9-5-2-6-10-26/h1-10H,11-24H2
InChIKeyOGTOXAOAMLUWJU-UHFFFAOYSA-N
MW530.62 g/mol
LogP3.34
Rot. Bonds4

About dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (PubChem CID 2829026) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
PubChem CID2829026
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Namedibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1
InChIInChI=1S/C28H38N2O8/c31-27(37-23-25-7-3-1-4-8-25)29-11-15-33-19-21-35-17-13-30(14-18-36-22-20-34-16-12-29)28(32)38-24-26-9-5-2-6-10-26/h1-10H,11-24H2
InChIKeyOGTOXAOAMLUWJU-UHFFFAOYSA-N
XLogP3.34
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The IUPAC name of dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (CID 2829026) is dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.
What is the SMILES notation for dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The canonical SMILES for dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is O=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1.
What is the InChIKey of dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The InChIKey is OGTOXAOAMLUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O8/c31-27(37-23-25-7-3-1-4-8-25)29-11-15-33-19-21-35-17-13-30(14-18-36-22-20-34-16-12-29)28(32)38-24-26-9-5-2-6-10-26/h1-10H,11-24H2.
What are the key properties of dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate has a molecular weight of 530.62 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is sourced from PubChem (CID 2829026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).