[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate

C21H27N3O11 — CID 72943156

IUPAC[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@]1(O)C(Nc2ccccc2OC(N)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O11/c1-10(25)24-21(30)18(33-13(4)28)17(32-12(3)27)16(9-31-11(2)26)34-19(21)23-14-7-5-6-8-15(14)35-20(22)29/h5-8,16-19,23,30H,9H2,1-4H3,(H2,22,29)(H,24,25)/t16-,17-,18+,19?,21-/m1/s1
InChIKeyLCWSAMGWYXCFLX-XHJHVDRHSA-N
MW497.46 g/mol
LogP-0.47
Rot. Bonds8

About [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 72943156) has the molecular formula C21H27N3O11 and a molecular weight of 497.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate
PubChem CID72943156
Molecular FormulaC21H27N3O11
Molecular Weight497.46 g/mol
Exact Mass497.16
IUPAC Name[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@]1(O)C(Nc2ccccc2OC(N)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O11/c1-10(25)24-21(30)18(33-13(4)28)17(32-12(3)27)16(9-31-11(2)26)34-19(21)23-14-7-5-6-8-15(14)35-20(22)29/h5-8,16-19,23,30H,9H2,1-4H3,(H2,22,29)(H,24,25)/t16-,17-,18+,19?,21-/m1/s1
InChIKeyLCWSAMGWYXCFLX-XHJHVDRHSA-N
XLogP-0.47
TPSA201.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
CID 54199195
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(2S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(phosphonomethyl)oxan-3-yl]phosphonic acid
CID 91063358
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate (CID 72943156) is [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate is CC(=O)N[C@]1(O)C(Nc2ccccc2OC(N)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is LCWSAMGWYXCFLX-XHJHVDRHSA-N. The full InChI is InChI=1S/C21H27N3O11/c1-10(25)24-21(30)18(33-13(4)28)17(32-12(3)27)16(9-31-11(2)26)34-19(21)23-14-7-5-6-8-15(14)35-20(22)29/h5-8,16-19,23,30H,9H2,1-4H3,(H2,22,29)(H,24,25)/t16-,17-,18+,19?,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 497.46 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-6-(2-carbamoyloxyanilino)-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 72943156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).