2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate

C42H46N4O10-2 — CID 20710431

IUPAC2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(C)=O)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C42H46N4O10/c1-5-6-7-14-34(50)56-22-42(21-55-25(4)49)44-31-13-9-11-27-29(16-18-33(46-42)36(27)31)38-39(51)37(40(38)52)28-15-17-32-35-26(28)10-8-12-30(35)43-41(45-32,19-53-23(2)47)20-54-24(3)48/h8-13,15-18,37-40,43-46H,5-7,14,19-22H2,1-4H3/q-2
InChIKeyOFICBXSHSMIIJR-UHFFFAOYSA-N
MW766.85 g/mol
LogP4.21
Rot. Bonds14

About 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate

2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate (PubChem CID 20710431) has the molecular formula C42H46N4O10-2 and a molecular weight of 766.85 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
PubChem CID20710431
Molecular FormulaC42H46N4O10-2
Molecular Weight766.85 g/mol
Exact Mass766.32
IUPAC Name2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(C)=O)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C42H46N4O10/c1-5-6-7-14-34(50)56-22-42(21-55-25(4)49)44-31-13-9-11-27-29(16-18-33(46-42)36(27)31)38-39(51)37(40(38)52)28-15-17-32-35-26(28)10-8-12-30(35)43-41(45-32,19-53-23(2)47)20-54-24(3)48/h8-13,15-18,37-40,43-46H,5-7,14,19-22H2,1-4H3/q-2
InChIKeyOFICBXSHSMIIJR-UHFFFAOYSA-N
XLogP4.21
TPSA199.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate 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 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate (CID 20710431) is 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate is CCCCCC(=O)OCC1(COC(C)=O)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The InChIKey is OFICBXSHSMIIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O10/c1-5-6-7-14-34(50)56-22-42(21-55-25(4)49)44-31-13-9-11-27-29(16-18-33(46-42)36(27)31)38-39(51)37(40(38)52)28-15-17-32-35-26(28)10-8-12-30(35)43-41(45-32,19-53-23(2)47)20-54-24(3)48/h8-13,15-18,37-40,43-46H,5-7,14,19-22H2,1-4H3/q-2.
What are the key properties of 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate has a molecular weight of 766.85 g/mol, XLogP of 4.21, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 20710431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).