N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide

C44H52FNO7 — CID 58123234

IUPACN-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CC
InChIInChI=1S/C44H52FNO7/c1-3-5-26-37(45)38(46-40(47)4-2)31-52-44-43(51-30-36-24-16-9-17-25-36)42(50-29-35-22-14-8-15-23-35)41(49-28-34-20-12-7-13-21-34)39(53-44)32-48-27-33-18-10-6-11-19-33/h5-26,37-39,41-44H,3-4,27-32H2,1-2H3,(H,46,47)/b26-5+/t37-,38+,39?,41+,42?,43-,44-/m1/s1
InChIKeyVFSWJFMXRUNZSO-FDNDSQCXSA-N
MW725.90 g/mol
LogP7.90
Rot. Bonds21

About N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide

N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide (PubChem CID 58123234) has the molecular formula C44H52FNO7 and a molecular weight of 725.90 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
PubChem CID58123234
Molecular FormulaC44H52FNO7
Molecular Weight725.90 g/mol
Exact Mass725.37
IUPAC NameN-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CC
InChIInChI=1S/C44H52FNO7/c1-3-5-26-37(45)38(46-40(47)4-2)31-52-44-43(51-30-36-24-16-9-17-25-36)42(50-29-35-22-14-8-15-23-35)41(49-28-34-20-12-7-13-21-34)39(53-44)32-48-27-33-18-10-6-11-19-33/h5-26,37-39,41-44H,3-4,27-32H2,1-2H3,(H,46,47)/b26-5+/t37-,38+,39?,41+,42?,43-,44-/m1/s1
InChIKeyVFSWJFMXRUNZSO-FDNDSQCXSA-N
XLogP7.90
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide with MolForge

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Related Compounds

disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664091
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,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
Bn-FucNAc
CID 156582324
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The IUPAC name of N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide (CID 58123234) is N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide.
What is the SMILES notation for N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The canonical SMILES for N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide is CC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CC.
What is the InChIKey of N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The InChIKey is VFSWJFMXRUNZSO-FDNDSQCXSA-N. The full InChI is InChI=1S/C44H52FNO7/c1-3-5-26-37(45)38(46-40(47)4-2)31-52-44-43(51-30-36-24-16-9-17-25-36)42(50-29-35-22-14-8-15-23-35)41(49-28-34-20-12-7-13-21-34)39(53-44)32-48-27-33-18-10-6-11-19-33/h5-26,37-39,41-44H,3-4,27-32H2,1-2H3,(H,46,47)/b26-5+/t37-,38+,39?,41+,42?,43-,44-/m1/s1.
What are the key properties of N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide has a molecular weight of 725.90 g/mol, XLogP of 7.90, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide is sourced from PubChem (CID 58123234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).