benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate

C46H48FNO9 — CID 58018270

IUPACbenzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate
SMILESC[C@H](NC(=O)C(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H48FNO9/c1-33(45(50)56-31-38-25-15-6-16-26-38)48-44(49)42(47)46(51)43(55-30-37-23-13-5-14-24-37)41(54-29-36-21-11-4-12-22-36)40(53-28-35-19-9-3-10-20-35)39(57-46)32-52-27-34-17-7-2-8-18-34/h2-26,33,39-43,51H,27-32H2,1H3,(H,48,49)/t33-,39+,40-,41-,42?,43+,46-/m0/s1
InChIKeyGVCWYJXHRLHUBO-ZOICDTPASA-N
MW777.89 g/mol
LogP6.63
Rot. Bonds19

About benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate

benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate (PubChem CID 58018270) has the molecular formula C46H48FNO9 and a molecular weight of 777.89 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate
PubChem CID58018270
Molecular FormulaC46H48FNO9
Molecular Weight777.89 g/mol
Exact Mass777.33
IUPAC Namebenzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate
SMILESC[C@H](NC(=O)C(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H48FNO9/c1-33(45(50)56-31-38-25-15-6-16-26-38)48-44(49)42(47)46(51)43(55-30-37-23-13-5-14-24-37)41(54-29-36-21-11-4-12-22-36)40(53-28-35-19-9-3-10-20-35)39(57-46)32-52-27-34-17-7-2-8-18-34/h2-26,33,39-43,51H,27-32H2,1H3,(H,48,49)/t33-,39+,40-,41-,42?,43+,46-/m0/s1
InChIKeyGVCWYJXHRLHUBO-ZOICDTPASA-N
XLogP6.63
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate (CID 58018270) is benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate is C[C@H](NC(=O)C(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate?
The InChIKey is GVCWYJXHRLHUBO-ZOICDTPASA-N. The full InChI is InChI=1S/C46H48FNO9/c1-33(45(50)56-31-38-25-15-6-16-26-38)48-44(49)42(47)46(51)43(55-30-37-23-13-5-14-24-37)41(54-29-36-21-11-4-12-22-36)40(53-28-35-19-9-3-10-20-35)39(57-46)32-52-27-34-17-7-2-8-18-34/h2-26,33,39-43,51H,27-32H2,1H3,(H,48,49)/t33-,39+,40-,41-,42?,43+,46-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate?
benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate has a molecular weight of 777.89 g/mol, XLogP of 6.63, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 58018270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).