[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate

C33H44N4O22 — CID 102461635

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)CC(=O)NC(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H44N4O22/c1-12(38)50-10-20-24(52-14(3)40)26(54-16(5)42)28(56-18(7)44)30(58-20)36-32(48)34-22(46)9-23(47)35-33(49)37-31-29(57-19(8)45)27(55-17(6)43)25(53-15(4)41)21(59-31)11-51-13(2)39/h20-21,24-31H,9-11H2,1-8H3,(H2,34,36,46,48)(H2,35,37,47,49)/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1
InChIKeyJSJHVOQHTSZTOC-DYDXLFEJSA-N
MW848.72 g/mol
LogP-2.81
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate (PubChem CID 102461635) has the molecular formula C33H44N4O22 and a molecular weight of 848.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
PubChem CID102461635
Molecular FormulaC33H44N4O22
Molecular Weight848.72 g/mol
Exact Mass848.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)CC(=O)NC(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H44N4O22/c1-12(38)50-10-20-24(52-14(3)40)26(54-16(5)42)28(56-18(7)44)30(58-20)36-32(48)34-22(46)9-23(47)35-33(49)37-31-29(57-19(8)45)27(55-17(6)43)25(53-15(4)41)21(59-31)11-51-13(2)39/h20-21,24-31H,9-11H2,1-8H3,(H2,34,36,46,48)(H2,35,37,47,49)/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1
InChIKeyJSJHVOQHTSZTOC-DYDXLFEJSA-N
XLogP-2.81
TPSA345.26 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.72
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
CID 129449473
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
CID 54504694
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924107
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate (CID 102461635) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)CC(=O)NC(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate?
The InChIKey is JSJHVOQHTSZTOC-DYDXLFEJSA-N. The full InChI is InChI=1S/C33H44N4O22/c1-12(38)50-10-20-24(52-14(3)40)26(54-16(5)42)28(56-18(7)44)30(58-20)36-32(48)34-22(46)9-23(47)35-33(49)37-31-29(57-19(8)45)27(55-17(6)43)25(53-15(4)41)21(59-31)11-51-13(2)39/h20-21,24-31H,9-11H2,1-8H3,(H2,34,36,46,48)(H2,35,37,47,49)/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate has a molecular weight of 848.72 g/mol, XLogP of -2.81, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102461635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).