[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine

C31H37N3O12S — CID 72547269

IUPAC[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)c1ccccc1.CN(C)C
InChIInChI=1S/C28H28N2O12S.C3H9N/c1-18(31)29-24-26(41-27(32)20-10-6-3-7-11-20)25(42-43(35,36)37)23(17-38-16-19-8-4-2-5-9-19)40-28(24)39-22-14-12-21(13-15-22)30(33)34;1-4(2)3/h2-15,23-26,28H,16-17H2,1H3,(H,29,31)(H,35,36,37);1-3H3/t23-,24-,25-,26-,28-;/m1./s1
InChIKeyPNGRGEHEONVQHP-DFYNJKIPSA-N
MW675.71 g/mol
LogP3.01
Rot. Bonds12

About [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine

[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine (PubChem CID 72547269) has the molecular formula C31H37N3O12S and a molecular weight of 675.71 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
PubChem CID72547269
Molecular FormulaC31H37N3O12S
Molecular Weight675.71 g/mol
Exact Mass675.21
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)c1ccccc1.CN(C)C
InChIInChI=1S/C28H28N2O12S.C3H9N/c1-18(31)29-24-26(41-27(32)20-10-6-3-7-11-20)25(42-43(35,36)37)23(17-38-16-19-8-4-2-5-9-19)40-28(24)39-22-14-12-21(13-15-22)30(33)34;1-4(2)3/h2-15,23-26,28H,16-17H2,1H3,(H,29,31)(H,35,36,37);1-3H3/t23-,24-,25-,26-,28-;/m1./s1
InChIKeyPNGRGEHEONVQHP-DFYNJKIPSA-N
XLogP3.01
TPSA193.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.71
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate
CID 139255576
[(2R,3R,4R,5S,6R)-3-acetamido-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 102389941
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 102025764

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine (CID 72547269) is [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine is CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)c1ccccc1.CN(C)C.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine?
The InChIKey is PNGRGEHEONVQHP-DFYNJKIPSA-N. The full InChI is InChI=1S/C28H28N2O12S.C3H9N/c1-18(31)29-24-26(41-27(32)20-10-6-3-7-11-20)25(42-43(35,36)37)23(17-38-16-19-8-4-2-5-9-19)40-28(24)39-22-14-12-21(13-15-22)30(33)34;1-4(2)3/h2-15,23-26,28H,16-17H2,1H3,(H,29,31)(H,35,36,37);1-3H3/t23-,24-,25-,26-,28-;/m1./s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine?
[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine has a molecular weight of 675.71 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine is sourced from PubChem (CID 72547269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).