[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C35H43NO12 — CID 11498425

IUPAC[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(OC(=O)C(C)c2ccc(CC(C)C)cc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H43NO12/c1-19(2)17-25-13-15-26(16-14-25)20(3)34(42)48-30(27-11-9-8-10-12-27)33(41)36-29-32(45-23(6)39)31(44-22(5)38)28(18-43-21(4)37)47-35(29)46-24(7)40/h8-16,19-20,28-32,35H,17-18H2,1-7H3,(H,36,41)/t20?,28-,29-,30?,31-,32-,35-/m1/s1
InChIKeyFYEZXUYXHBLFQM-RAAOZNQCSA-N
MW669.72 g/mol
LogP3.47
Rot. Bonds13

About [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 11498425) has the molecular formula C35H43NO12 and a molecular weight of 669.72 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID11498425
Molecular FormulaC35H43NO12
Molecular Weight669.72 g/mol
Exact Mass669.28
IUPAC Name[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(OC(=O)C(C)c2ccc(CC(C)C)cc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H43NO12/c1-19(2)17-25-13-15-26(16-14-25)20(3)34(42)48-30(27-11-9-8-10-12-27)33(41)36-29-32(45-23(6)39)31(44-22(5)38)28(18-43-21(4)37)47-35(29)46-24(7)40/h8-16,19-20,28-32,35H,17-18H2,1-7H3,(H,36,41)/t20?,28-,29-,30?,31-,32-,35-/m1/s1
InChIKeyFYEZXUYXHBLFQM-RAAOZNQCSA-N
XLogP3.47
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 11498425) is [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)C(OC(=O)C(C)c2ccc(CC(C)C)cc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is FYEZXUYXHBLFQM-RAAOZNQCSA-N. The full InChI is InChI=1S/C35H43NO12/c1-19(2)17-25-13-15-26(16-14-25)20(3)34(42)48-30(27-11-9-8-10-12-27)33(41)36-29-32(45-23(6)39)31(44-22(5)38)28(18-43-21(4)37)47-35(29)46-24(7)40/h8-16,19-20,28-32,35H,17-18H2,1-7H3,(H,36,41)/t20?,28-,29-,30?,31-,32-,35-/m1/s1.
What are the key properties of [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 669.72 g/mol, XLogP of 3.47, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 11498425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).