benzyl 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]acetate

C59H63F2N3O12 — CID 58004512

IUPACbenzyl 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]acetate
SMILESO=C(CNC(=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)OCc1ccccc1
InChIInChI=1S/C59H63F2N3O12/c60-58(61,56(67)62-34-20-19-33-49(64-57(68)75-41-48-31-17-6-18-32-48)55(66)63-35-51(65)71-37-44-23-9-2-10-24-44)59(69)54(74-40-47-29-15-5-16-30-47)53(73-39-46-27-13-4-14-28-46)52(72-38-45-25-11-3-12-26-45)50(76-59)42-70-36-43-21-7-1-8-22-43/h1-18,21-32,49-50,52-54,69H,19-20,33-42H2,(H,62,67)(H,63,66)(H,64,68)/t49-,50+,52-,53-,54+,59+/m0/s1
InChIKeyFUXDEBUTNAIKSY-BJGSLSSOSA-N
MW1044.16 g/mol
LogP8.12
Rot. Bonds28

About benzyl 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]acetate

benzyl 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]acetate (PubChem CID 58004512) has the molecular formula C59H63F2N3O12 and a molecular weight of 1044.16 g/mol. Its IUPAC name is benzyl 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]acetate.

Molecular Properties

Compound Namebenzyl 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]acetate
PubChem CID58004512
Molecular FormulaC59H63F2N3O12
Molecular Weight1044.16 g/mol
Exact Mass1043.44
IUPAC Namebenzyl 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]acetate
SMILESO=C(CNC(=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)OCc1ccccc1
InChIInChI=1S/C59H63F2N3O12/c60-58(61,56(67)62-34-20-19-33-49(64-57(68)75-41-48-31-17-6-18-32-48)55(66)63-35-51(65)71-37-44-23-9-2-10-24-44)59(69)54(74-40-47-29-15-5-16-30-47)53(73-39-46-27-13-4-14-28-46)52(72-38-45-25-11-3-12-26-45)50(76-59)42-70-36-43-21-7-1-8-22-43/h1-18,21-32,49-50,52-54,69H,19-20,33-42H2,(H,62,67)(H,63,66)(H,64,68)/t49-,50+,52-,53-,54+,59+/m0/s1
InChIKeyFUXDEBUTNAIKSY-BJGSLSSOSA-N
XLogP8.12
TPSA189.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.16
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 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]acetate?
The IUPAC name of benzyl 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]acetate (CID 58004512) is benzyl 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]acetate.
What is the SMILES notation for benzyl 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]acetate?
The canonical SMILES for benzyl 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]acetate is O=C(CNC(=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)OCc1ccccc1.
What is the InChIKey of benzyl 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]acetate?
The InChIKey is FUXDEBUTNAIKSY-BJGSLSSOSA-N. The full InChI is InChI=1S/C59H63F2N3O12/c60-58(61,56(67)62-34-20-19-33-49(64-57(68)75-41-48-31-17-6-18-32-48)55(66)63-35-51(65)71-37-44-23-9-2-10-24-44)59(69)54(74-40-47-29-15-5-16-30-47)53(73-39-46-27-13-4-14-28-46)52(72-38-45-25-11-3-12-26-45)50(76-59)42-70-36-43-21-7-1-8-22-43/h1-18,21-32,49-50,52-54,69H,19-20,33-42H2,(H,62,67)(H,63,66)(H,64,68)/t49-,50+,52-,53-,54+,59+/m0/s1.
What are the key properties of benzyl 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]acetate?
benzyl 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]acetate has a molecular weight of 1044.16 g/mol, XLogP of 8.12, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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]acetate is sourced from PubChem (CID 58004512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).