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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C51H55F2N3O12 — CID 89127444

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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C51H55F2N3O12/c1-35(55-49(60)67-33-40-26-16-7-17-27-40)46(57)56-41(47(58)62-2)28-54-48(59)50(52,53)51(61)45(66-32-39-24-14-6-15-25-39)44(65-31-38-22-12-5-13-23-38)43(64-30-37-20-10-4-11-21-37)42(68-51)34-63-29-36-18-8-3-9-19-36/h3-27,35,41-45,61H,28-34H2,1-2H3,(H,54,59)(H,55,60)(H,56,57)/t35-,41+,42-,43+,44+,45-,51-/m1/s1
InChIKeyQDVXZIJQSBTKMO-ACQXOLCCSA-N
MW940.01 g/mol
LogP5.77
Rot. Bonds23

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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 89127444) has the molecular formula C51H55F2N3O12 and a molecular weight of 940.01 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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID89127444
Molecular FormulaC51H55F2N3O12
Molecular Weight940.01 g/mol
Exact Mass939.38
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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C51H55F2N3O12/c1-35(55-49(60)67-33-40-26-16-7-17-27-40)46(57)56-41(47(58)62-2)28-54-48(59)50(52,53)51(61)45(66-32-39-24-14-6-15-25-39)44(65-31-38-22-12-5-13-23-38)43(64-30-37-20-10-4-11-21-37)42(68-51)34-63-29-36-18-8-3-9-19-36/h3-27,35,41-45,61H,28-34H2,1-2H3,(H,54,59)(H,55,60)(H,56,57)/t35-,41+,42-,43+,44+,45-,51-/m1/s1
InChIKeyQDVXZIJQSBTKMO-ACQXOLCCSA-N
XLogP5.77
TPSA189.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.01
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 89127444) 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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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@@H](C)NC(=O)OCc1ccccc1.
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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is QDVXZIJQSBTKMO-ACQXOLCCSA-N. The full InChI is InChI=1S/C51H55F2N3O12/c1-35(55-49(60)67-33-40-26-16-7-17-27-40)46(57)56-41(47(58)62-2)28-54-48(59)50(52,53)51(61)45(66-32-39-24-14-6-15-25-39)44(65-31-38-22-12-5-13-23-38)43(64-30-37-20-10-4-11-21-37)42(68-51)34-63-29-36-18-8-3-9-19-36/h3-27,35,41-45,61H,28-34H2,1-2H3,(H,54,59)(H,55,60)(H,56,57)/t35-,41+,42-,43+,44+,45-,51-/m1/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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 940.01 g/mol, XLogP of 5.77, 23 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 89127444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).