(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)propanoic acid

C43H48F2N2O10 — CID 58004546

IUPAC(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)propanoic acid
SMILESCC(C)C(=O)N[C@@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O
InChIInChI=1S/C43H48F2N2O10/c1-29(2)39(48)47-34(40(49)50)23-46-41(51)42(44,45)43(52)38(56-27-33-21-13-6-14-22-33)37(55-26-32-19-11-5-12-20-32)36(54-25-31-17-9-4-10-18-31)35(57-43)28-53-24-30-15-7-3-8-16-30/h3-22,29,34-38,52H,23-28H2,1-2H3,(H,46,51)(H,47,48)(H,49,50)/t34-,35+,36-,37-,38+,43+/m0/s1
InChIKeyHYAHYLODVGBDIM-BXUSRDDYSA-N
MW790.86 g/mol
LogP5.02
Rot. Bonds20

About (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)propanoic acid

(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)propanoic acid (PubChem CID 58004546) has the molecular formula C43H48F2N2O10 and a molecular weight of 790.86 g/mol. Its IUPAC name is (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)propanoic acid.

Molecular Properties

Compound Name(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)propanoic acid
PubChem CID58004546
Molecular FormulaC43H48F2N2O10
Molecular Weight790.86 g/mol
Exact Mass790.33
IUPAC Name(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)propanoic acid
SMILESCC(C)C(=O)N[C@@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O
InChIInChI=1S/C43H48F2N2O10/c1-29(2)39(48)47-34(40(49)50)23-46-41(51)42(44,45)43(52)38(56-27-33-21-13-6-14-22-33)37(55-26-32-19-11-5-12-20-32)36(54-25-31-17-9-4-10-18-31)35(57-43)28-53-24-30-15-7-3-8-16-30/h3-22,29,34-38,52H,23-28H2,1-2H3,(H,46,51)(H,47,48)(H,49,50)/t34-,35+,36-,37-,38+,43+/m0/s1
InChIKeyHYAHYLODVGBDIM-BXUSRDDYSA-N
XLogP5.02
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.86
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)propanoic acid?
The IUPAC name of (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)propanoic acid (CID 58004546) is (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)propanoic acid.
What is the SMILES notation for (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)propanoic acid?
The canonical SMILES for (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)propanoic acid is CC(C)C(=O)N[C@@H](CNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O.
What is the InChIKey of (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)propanoic acid?
The InChIKey is HYAHYLODVGBDIM-BXUSRDDYSA-N. The full InChI is InChI=1S/C43H48F2N2O10/c1-29(2)39(48)47-34(40(49)50)23-46-41(51)42(44,45)43(52)38(56-27-33-21-13-6-14-22-33)37(55-26-32-19-11-5-12-20-32)36(54-25-31-17-9-4-10-18-31)35(57-43)28-53-24-30-15-7-3-8-16-30/h3-22,29,34-38,52H,23-28H2,1-2H3,(H,46,51)(H,47,48)(H,49,50)/t34-,35+,36-,37-,38+,43+/m0/s1.
What are the key properties of (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)propanoic acid?
(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)propanoic acid has a molecular weight of 790.86 g/mol, XLogP of 5.02, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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)propanoic acid is sourced from PubChem (CID 58004546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).