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

C44H50F2N2O10 — CID 58004545

IUPACmethyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)C(C)C
InChIInChI=1S/C44H50F2N2O10/c1-30(2)40(49)48-35(41(50)53-3)24-47-42(51)43(45,46)44(52)39(57-28-34-22-14-7-15-23-34)38(56-27-33-20-12-6-13-21-33)37(55-26-32-18-10-5-11-19-32)36(58-44)29-54-25-31-16-8-4-9-17-31/h4-23,30,35-39,52H,24-29H2,1-3H3,(H,47,51)(H,48,49)/t35-,36+,37-,38-,39+,44+/m0/s1
InChIKeyAKUBBCMLESDPIL-WUYPDPJTSA-N
MW804.88 g/mol
LogP5.11
Rot. Bonds20

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

methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate (PubChem CID 58004545) has the molecular formula C44H50F2N2O10 and a molecular weight of 804.88 g/mol. Its IUPAC name is methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate
PubChem CID58004545
Molecular FormulaC44H50F2N2O10
Molecular Weight804.88 g/mol
Exact Mass804.34
IUPAC Namemethyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)C(C)C
InChIInChI=1S/C44H50F2N2O10/c1-30(2)40(49)48-35(41(50)53-3)24-47-42(51)43(45,46)44(52)39(57-28-34-22-14-7-15-23-34)38(56-27-33-20-12-6-13-21-33)37(55-26-32-18-10-5-11-19-32)36(58-44)29-54-25-31-16-8-4-9-17-31/h4-23,30,35-39,52H,24-29H2,1-3H3,(H,47,51)(H,48,49)/t35-,36+,37-,38-,39+,44+/m0/s1
InChIKeyAKUBBCMLESDPIL-WUYPDPJTSA-N
XLogP5.11
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.88
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate (CID 58004545) is methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate is COC(=O)[C@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)C(C)C.
What is the InChIKey of methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate?
The InChIKey is AKUBBCMLESDPIL-WUYPDPJTSA-N. The full InChI is InChI=1S/C44H50F2N2O10/c1-30(2)40(49)48-35(41(50)53-3)24-47-42(51)43(45,46)44(52)39(57-28-34-22-14-7-15-23-34)38(56-27-33-20-12-6-13-21-33)37(55-26-32-18-10-5-11-19-32)36(58-44)29-54-25-31-16-8-4-9-17-31/h4-23,30,35-39,52H,24-29H2,1-3H3,(H,47,51)(H,48,49)/t35-,36+,37-,38-,39+,44+/m0/s1.
What are the key properties of methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate?
methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate has a molecular weight of 804.88 g/mol, XLogP of 5.11, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 58004545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).