[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate

C44H46N4O10 — CID 20743222

IUPAC[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)C1N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C(COC(=O)CC)COC(=O)CC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C44H46N4O10/c1-5-31(49)55-19-25(20-56-32(50)6-2)43-45-29-13-9-11-23-15-17-27(39(47-43)35(23)29)37-41(53)38(42(37)54)28-18-16-24-12-10-14-30-36(24)40(28)48-44(46-30)26(21-57-33(51)7-3)22-58-34(52)8-4/h9-18,25-26,43-47,53H,5-8,19-22H2,1-4H3/b38-28-
InChIKeyQGZANOQYUJLDKP-AWYAZMPSSA-N
MW790.87 g/mol
LogP5.28
Rot. Bonds15

About [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate

[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate (PubChem CID 20743222) has the molecular formula C44H46N4O10 and a molecular weight of 790.87 g/mol. Its IUPAC name is [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate
PubChem CID20743222
Molecular FormulaC44H46N4O10
Molecular Weight790.87 g/mol
Exact Mass790.32
IUPAC Name[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)C1N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C(COC(=O)CC)COC(=O)CC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C44H46N4O10/c1-5-31(49)55-19-25(20-56-32(50)6-2)43-45-29-13-9-11-23-15-17-27(39(47-43)35(23)29)37-41(53)38(42(37)54)28-18-16-24-12-10-14-30-36(24)40(28)48-44(46-30)26(21-57-33(51)7-3)22-58-34(52)8-4/h9-18,25-26,43-47,53H,5-8,19-22H2,1-4H3/b38-28-
InChIKeyQGZANOQYUJLDKP-AWYAZMPSSA-N
XLogP5.28
TPSA190.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 55.28
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate?
The IUPAC name of [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate (CID 20743222) is [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate.
What is the SMILES notation for [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate?
The canonical SMILES for [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate is CCC(=O)OCC(COC(=O)CC)C1N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(C(COC(=O)CC)COC(=O)CC)N6)=C3O)ccc3cccc(c23)N1.
What is the InChIKey of [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate?
The InChIKey is QGZANOQYUJLDKP-AWYAZMPSSA-N. The full InChI is InChI=1S/C44H46N4O10/c1-5-31(49)55-19-25(20-56-32(50)6-2)43-45-29-13-9-11-23-15-17-27(39(47-43)35(23)29)37-41(53)38(42(37)54)28-18-16-24-12-10-14-30-36(24)40(28)48-44(46-30)26(21-57-33(51)7-3)22-58-34(52)8-4/h9-18,25-26,43-47,53H,5-8,19-22H2,1-4H3/b38-28-.
What are the key properties of [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate?
[2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate has a molecular weight of 790.87 g/mol, XLogP of 5.28, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3Z)-3-[2-[1,3-di(propanoyloxy)propan-2-yl]-1,2-dihydroperimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3-dihydro-1H-perimidin-2-yl]-3-propanoyloxypropyl] propanoate is sourced from PubChem (CID 20743222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).