ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate

C35H42F2N2O7 — CID 57411082

IUPACethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
SMILESCCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H42F2N2O7/c1-3-43-34(41)28(38)19-35(36,37)33-30(39-24(2)40)32(45-22-27-17-11-6-12-18-27)31(44-21-26-15-9-5-10-16-26)29(46-33)23-42-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-23,38H2,1-2H3,(H,39,40)/t28?,29-,30-,31+,32-,33+/m1/s1
InChIKeyGWNBEWLAUDGJPQ-SWNJJKEISA-N
MW640.72 g/mol
LogP4.56
Rot. Bonds16

About ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate

ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate (PubChem CID 57411082) has the molecular formula C35H42F2N2O7 and a molecular weight of 640.72 g/mol. Its IUPAC name is ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
PubChem CID57411082
Molecular FormulaC35H42F2N2O7
Molecular Weight640.72 g/mol
Exact Mass640.30
IUPAC Nameethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
SMILESCCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H42F2N2O7/c1-3-43-34(41)28(38)19-35(36,37)33-30(39-24(2)40)32(45-22-27-17-11-6-12-18-27)31(44-21-26-15-9-5-10-16-26)29(46-33)23-42-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-23,38H2,1-2H3,(H,39,40)/t28?,29-,30-,31+,32-,33+/m1/s1
InChIKeyGWNBEWLAUDGJPQ-SWNJJKEISA-N
XLogP4.56
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2R)-1-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76335660
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
methyl (3S,4R,5S,6R)-5-acetamido-2-fluoro-4-phenylmethoxy-3-phenylselanyl-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 13963372
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
N-[(2S,4R,5R,6R)-5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134934033
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91399124
[5-Acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 45481165
N-[(2R,3R,4R,5S,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10896306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate?
The IUPAC name of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate (CID 57411082) is ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate?
The canonical SMILES for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate is CCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate?
The InChIKey is GWNBEWLAUDGJPQ-SWNJJKEISA-N. The full InChI is InChI=1S/C35H42F2N2O7/c1-3-43-34(41)28(38)19-35(36,37)33-30(39-24(2)40)32(45-22-27-17-11-6-12-18-27)31(44-21-26-15-9-5-10-16-26)29(46-33)23-42-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-23,38H2,1-2H3,(H,39,40)/t28?,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate?
ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate has a molecular weight of 640.72 g/mol, XLogP of 4.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate is sourced from PubChem (CID 57411082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).