methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate

C22H38N2O10 — CID 3095270

IUPACmethyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1
InChIInChI=1S/C22H38N2O10/c1-29-21(27)5-3-19(25)23-7-11-31-15-17-33-13-9-24(20(26)4-6-22(28)30-2)10-14-34-18-16-32-12-8-23/h3-18H2,1-2H3
InChIKeyPLFXXQKJLLSXDM-UHFFFAOYSA-N
MW490.55 g/mol
LogP-0.37
Rot. Bonds6

About methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate

methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate (PubChem CID 3095270) has the molecular formula C22H38N2O10 and a molecular weight of 490.55 g/mol. Its IUPAC name is methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
PubChem CID3095270
Molecular FormulaC22H38N2O10
Molecular Weight490.55 g/mol
Exact Mass490.25
IUPAC Namemethyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1
InChIInChI=1S/C22H38N2O10/c1-29-21(27)5-3-19(25)23-7-11-31-15-17-33-13-9-24(20(26)4-6-22(28)30-2)10-14-34-18-16-32-12-8-23/h3-18H2,1-2H3
InChIKeyPLFXXQKJLLSXDM-UHFFFAOYSA-N
XLogP-0.37
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate (CID 3095270) is methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1.
What is the InChIKey of methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The InChIKey is PLFXXQKJLLSXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O10/c1-29-21(27)5-3-19(25)23-7-11-31-15-17-33-13-9-24(20(26)4-6-22(28)30-2)10-14-34-18-16-32-12-8-23/h3-18H2,1-2H3.
What are the key properties of methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate has a molecular weight of 490.55 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[16-(4-methoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate is sourced from PubChem (CID 3095270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).