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

C63H71FN4O13 — CID 58018261

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](F)[C@]1(O)O[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/C63H71FN4O13/c1-44(58(69)67-45(2)61(72)79-41-50-31-17-7-18-32-50)66-59(70)52(68-62(73)80-42-51-33-19-8-20-34-51)35-21-22-36-65-60(71)56(64)63(74)57(78-40-49-29-15-6-16-30-49)55(77-39-48-27-13-5-14-28-48)54(76-38-47-25-11-4-12-26-47)53(81-63)43-75-37-46-23-9-3-10-24-46/h3-20,23-34,44-45,52-57,74H,21-22,35-43H2,1-2H3,(H,65,71)(H,66,70)(H,67,69)(H,68,73)/t44-,45-,52-,53+,54-,55-,56-,57+,63-/m0/s1
InChIKeyGZUNNRGAICWPSS-FLEQTIFRSA-N
MW1111.27 g/mol
LogP7.72
Rot. Bonds30

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

benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 58018261) has the molecular formula C63H71FN4O13 and a molecular weight of 1111.27 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
PubChem CID58018261
Molecular FormulaC63H71FN4O13
Molecular Weight1111.27 g/mol
Exact Mass1110.50
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](F)[C@]1(O)O[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/C63H71FN4O13/c1-44(58(69)67-45(2)61(72)79-41-50-31-17-7-18-32-50)66-59(70)52(68-62(73)80-42-51-33-19-8-20-34-51)35-21-22-36-65-60(71)56(64)63(74)57(78-40-49-29-15-6-16-30-49)55(77-39-48-27-13-5-14-28-48)54(76-38-47-25-11-4-12-26-47)53(81-63)43-75-37-46-23-9-3-10-24-46/h3-20,23-34,44-45,52-57,74H,21-22,35-43H2,1-2H3,(H,65,71)(H,66,70)(H,67,69)(H,68,73)/t44-,45-,52-,53+,54-,55-,56-,57+,63-/m0/s1
InChIKeyGZUNNRGAICWPSS-FLEQTIFRSA-N
XLogP7.72
TPSA218.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.27
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (CID 58018261) is benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](F)[C@]1(O)O[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-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is GZUNNRGAICWPSS-FLEQTIFRSA-N. The full InChI is InChI=1S/C63H71FN4O13/c1-44(58(69)67-45(2)61(72)79-41-50-31-17-7-18-32-50)66-59(70)52(68-62(73)80-42-51-33-19-8-20-34-51)35-21-22-36-65-60(71)56(64)63(74)57(78-40-49-29-15-6-16-30-49)55(77-39-48-27-13-5-14-28-48)54(76-38-47-25-11-4-12-26-47)53(81-63)43-75-37-46-23-9-3-10-24-46/h3-20,23-34,44-45,52-57,74H,21-22,35-43H2,1-2H3,(H,65,71)(H,66,70)(H,67,69)(H,68,73)/t44-,45-,52-,53+,54-,55-,56-,57+,63-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 1111.27 g/mol, XLogP of 7.72, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-6-[[(2R)-2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 58018261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).