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

C54H61F2N3O12 — CID 58004520

IUPACmethyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H61F2N3O12/c1-38(50(61)65-2)58-49(60)44(59-52(63)70-36-43-28-16-7-17-29-43)30-18-19-31-57-51(62)53(55,56)54(64)48(69-35-42-26-14-6-15-27-42)47(68-34-41-24-12-5-13-25-41)46(67-33-40-22-10-4-11-23-40)45(71-54)37-66-32-39-20-8-3-9-21-39/h3-17,20-29,38,44-48,64H,18-19,30-37H2,1-2H3,(H,57,62)(H,58,60)(H,59,63)/t38-,44-,45+,46-,47-,48+,54+/m0/s1
InChIKeyHRMDCVXEVOOLMV-GYTMFINBSA-N
MW982.09 g/mol
LogP6.94
Rot. Bonds26

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

methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 58004520) has the molecular formula C54H61F2N3O12 and a molecular weight of 982.09 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
PubChem CID58004520
Molecular FormulaC54H61F2N3O12
Molecular Weight982.09 g/mol
Exact Mass981.42
IUPAC Namemethyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H61F2N3O12/c1-38(50(61)65-2)58-49(60)44(59-52(63)70-36-43-28-16-7-17-29-43)30-18-19-31-57-51(62)53(55,56)54(64)48(69-35-42-26-14-6-15-27-42)47(68-34-41-24-12-5-13-25-41)46(67-33-40-22-10-4-11-23-40)45(71-54)37-66-32-39-20-8-3-9-21-39/h3-17,20-29,38,44-48,64H,18-19,30-37H2,1-2H3,(H,57,62)(H,58,60)(H,59,63)/t38-,44-,45+,46-,47-,48+,54+/m0/s1
InChIKeyHRMDCVXEVOOLMV-GYTMFINBSA-N
XLogP6.94
TPSA189.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.09
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 58004520) is methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The InChIKey is HRMDCVXEVOOLMV-GYTMFINBSA-N. The full InChI is InChI=1S/C54H61F2N3O12/c1-38(50(61)65-2)58-49(60)44(59-52(63)70-36-43-28-16-7-17-29-43)30-18-19-31-57-51(62)53(55,56)54(64)48(69-35-42-26-14-6-15-27-42)47(68-34-41-24-12-5-13-25-41)46(67-33-40-22-10-4-11-23-40)45(71-54)37-66-32-39-20-8-3-9-21-39/h3-17,20-29,38,44-48,64H,18-19,30-37H2,1-2H3,(H,57,62)(H,58,60)(H,59,63)/t38-,44-,45+,46-,47-,48+,54+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 982.09 g/mol, XLogP of 6.94, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 58004520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).