N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide

C44H51NO7 — CID 71817193

IUPACN-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
SMILESC=CCOC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H51NO7/c1-3-25-47-32-38(27-34-17-9-5-10-18-34)45-41(46)28-39-42(49-29-35-19-11-6-12-20-35)44(51-31-37-23-15-8-16-24-37)43(40(52-39)33-48-26-4-2)50-30-36-21-13-7-14-22-36/h3-24,38-40,42-44H,1-2,25-33H2,(H,45,46)/t38-,39-,40+,42-,43+,44+/m0/s1
InChIKeyYNQVWDZEPUIBDE-QKZAUNRLSA-N
MW705.89 g/mol
LogP7.03
Rot. Bonds22

About N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide

N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide (PubChem CID 71817193) has the molecular formula C44H51NO7 and a molecular weight of 705.89 g/mol. Its IUPAC name is N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
PubChem CID71817193
Molecular FormulaC44H51NO7
Molecular Weight705.89 g/mol
Exact Mass705.37
IUPAC NameN-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
SMILESC=CCOC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H51NO7/c1-3-25-47-32-38(27-34-17-9-5-10-18-34)45-41(46)28-39-42(49-29-35-19-11-6-12-20-35)44(51-31-37-23-15-8-16-24-37)43(40(52-39)33-48-26-4-2)50-30-36-21-13-7-14-22-36/h3-24,38-40,42-44H,1-2,25-33H2,(H,45,46)/t38-,39-,40+,42-,43+,44+/m0/s1
InChIKeyYNQVWDZEPUIBDE-QKZAUNRLSA-N
XLogP7.03
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
CID 71817255
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide (CID 71817193) is N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide is C=CCOC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The InChIKey is YNQVWDZEPUIBDE-QKZAUNRLSA-N. The full InChI is InChI=1S/C44H51NO7/c1-3-25-47-32-38(27-34-17-9-5-10-18-34)45-41(46)28-39-42(49-29-35-19-11-6-12-20-35)44(51-31-37-23-15-8-16-24-37)43(40(52-39)33-48-26-4-2)50-30-36-21-13-7-14-22-36/h3-24,38-40,42-44H,1-2,25-33H2,(H,45,46)/t38-,39-,40+,42-,43+,44+/m0/s1.
What are the key properties of N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide has a molecular weight of 705.89 g/mol, XLogP of 7.03, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 71817193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).