[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

C54H72N4O10 — CID 18716773

IUPAC[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C54H72N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,47-48,51-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3
InChIKeyXDAGOHWMGZRAAI-UHFFFAOYSA-N
MW937.19 g/mol
LogP10.16
Rot. Bonds26

About [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (PubChem CID 18716773) has the molecular formula C54H72N4O10 and a molecular weight of 937.19 g/mol. Its IUPAC name is [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
PubChem CID18716773
Molecular FormulaC54H72N4O10
Molecular Weight937.19 g/mol
Exact Mass936.52
IUPAC Name[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C54H72N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,47-48,51-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3
InChIKeyXDAGOHWMGZRAAI-UHFFFAOYSA-N
XLogP10.16
TPSA193.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500937.19
LogP ≤ 510.16
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (CID 18716773) is [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1.
What is the InChIKey of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The InChIKey is XDAGOHWMGZRAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,47-48,51-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3.
What are the key properties of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate has a molecular weight of 937.19 g/mol, XLogP of 10.16, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 18716773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).