bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea

C31H54N4O15P2+2 — CID 90912418

IUPACbis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea
SMILESC=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.C=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.O=C(NCCO)NCCO
InChIInChI=1S/2C13H20NO6P.C5H12N2O3/c2*1-5-7-13(20-11(4)16)12(14-10(3)15)9-19-21(17)18-8-6-2;8-3-1-6-5(10)7-2-4-9/h2*5-7,12-13H,2,8-9H2,1,3-4H3;8-9H,1-4H2,(H2,6,7,10)/p+2/b2*7-5+;/t2*12-,13+;/m00./s1
InChIKeyOGEXEVICYWPWQI-FAJQASMLSA-P
MW784.73 g/mol
LogP2.02
Rot. Bonds24

About bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea

bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea (PubChem CID 90912418) has the molecular formula C31H54N4O15P2+2 and a molecular weight of 784.73 g/mol. Its IUPAC name is bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Namebis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea
PubChem CID90912418
Molecular FormulaC31H54N4O15P2+2
Molecular Weight784.73 g/mol
Exact Mass784.30
IUPAC Namebis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea
SMILESC=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.C=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.O=C(NCCO)NCCO
InChIInChI=1S/2C13H20NO6P.C5H12N2O3/c2*1-5-7-13(20-11(4)16)12(14-10(3)15)9-19-21(17)18-8-6-2;8-3-1-6-5(10)7-2-4-9/h2*5-7,12-13H,2,8-9H2,1,3-4H3;8-9H,1-4H2,(H2,6,7,10)/p+2/b2*7-5+;/t2*12-,13+;/m00./s1
InChIKeyOGEXEVICYWPWQI-FAJQASMLSA-P
XLogP2.02
TPSA263.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.73
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea?
The IUPAC name of bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea (CID 90912418) is bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea.
What is the SMILES notation for bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea?
The canonical SMILES for bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea is C=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.C=CCO[P+](=O)OC[C@H](NC(C)=O)[C@@H](/C=C/C)OC(C)=O.O=C(NCCO)NCCO.
What is the InChIKey of bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea?
The InChIKey is OGEXEVICYWPWQI-FAJQASMLSA-P. The full InChI is InChI=1S/2C13H20NO6P.C5H12N2O3/c2*1-5-7-13(20-11(4)16)12(14-10(3)15)9-19-21(17)18-8-6-2;8-3-1-6-5(10)7-2-4-9/h2*5-7,12-13H,2,8-9H2,1,3-4H3;8-9H,1-4H2,(H2,6,7,10)/p+2/b2*7-5+;/t2*12-,13+;/m00./s1.
What are the key properties of bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea?
bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea has a molecular weight of 784.73 g/mol, XLogP of 2.02, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-oxo-prop-2-enoxyphosphanium);1,3-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 90912418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).