benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate

C59H63F2N3O11 — CID 57411550

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](CC(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C59H63F2N3O11/c1-41(55(65)63-42(2)57(67)73-38-47-29-17-7-18-30-47)62-56(66)49(64-58(68)74-39-48-31-19-8-20-32-48)33-59(60,61)54-53(72-37-46-27-15-6-16-28-46)52(71-36-45-25-13-5-14-26-45)51(70-35-44-23-11-4-12-24-44)50(75-54)40-69-34-43-21-9-3-10-22-43/h3-32,41-42,49-54H,33-40H2,1-2H3,(H,62,66)(H,63,65)(H,64,68)/t41-,42-,49+,50+,51-,52-,53+,54+/m0/s1
InChIKeyZRTWXTXKRMDDLE-FJPWWINGSA-N
MW1028.16 g/mol
LogP8.80
Rot. Bonds26

About benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate (PubChem CID 57411550) has the molecular formula C59H63F2N3O11 and a molecular weight of 1028.16 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
PubChem CID57411550
Molecular FormulaC59H63F2N3O11
Molecular Weight1028.16 g/mol
Exact Mass1027.44
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](CC(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C59H63F2N3O11/c1-41(55(65)63-42(2)57(67)73-38-47-29-17-7-18-30-47)62-56(66)49(64-58(68)74-39-48-31-19-8-20-32-48)33-59(60,61)54-53(72-37-46-27-15-6-16-28-46)52(71-36-45-25-13-5-14-26-45)51(70-35-44-23-11-4-12-24-44)50(75-54)40-69-34-43-21-9-3-10-22-43/h3-32,41-42,49-54H,33-40H2,1-2H3,(H,62,66)(H,63,65)(H,64,68)/t41-,42-,49+,50+,51-,52-,53+,54+/m0/s1
InChIKeyZRTWXTXKRMDDLE-FJPWWINGSA-N
XLogP8.80
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.16
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate (CID 57411550) is benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](CC(F)(F)[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is ZRTWXTXKRMDDLE-FJPWWINGSA-N. The full InChI is InChI=1S/C59H63F2N3O11/c1-41(55(65)63-42(2)57(67)73-38-47-29-17-7-18-30-47)62-56(66)49(64-58(68)74-39-48-31-19-8-20-32-48)33-59(60,61)54-53(72-37-46-27-15-6-16-28-46)52(71-36-45-25-13-5-14-26-45)51(70-35-44-23-11-4-12-24-44)50(75-54)40-69-34-43-21-9-3-10-22-43/h3-32,41-42,49-54H,33-40H2,1-2H3,(H,62,66)(H,63,65)(H,64,68)/t41-,42-,49+,50+,51-,52-,53+,54+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 1028.16 g/mol, XLogP of 8.80, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 57411550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).