[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate

C79H125N3O14 — CID 10582298

IUPAC[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C79H125N3O14/c1-7-10-13-16-19-22-24-27-30-33-45-54-71(85)93-66(53-44-32-29-26-21-18-15-12-9-3)56-69(83)82-73-75(95-72(86)55-46-34-31-28-25-23-20-17-14-11-8-2)74(90-59-64-49-40-36-41-50-64)68(62-89-58-63-47-38-35-39-48-63)94-77(73)92-61-67(76(87)91-60-65-51-42-37-43-52-65)81-70(84)57-80-78(88)96-79(4,5)6/h35-43,47-52,66-68,73-75,77H,7-34,44-46,53-62H2,1-6H3,(H,80,88)(H,81,84)(H,82,83)/t66-,67+,68-,73-,74-,75-,77-/m1/s1
InChIKeyJKPCVVITENVHPE-NUOKJZADSA-N
MW1340.88 g/mol
LogP17.30
Rot. Bonds55

About [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate

[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate (PubChem CID 10582298) has the molecular formula C79H125N3O14 and a molecular weight of 1340.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
PubChem CID10582298
Molecular FormulaC79H125N3O14
Molecular Weight1340.88 g/mol
Exact Mass1339.92
IUPAC Name[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C79H125N3O14/c1-7-10-13-16-19-22-24-27-30-33-45-54-71(85)93-66(53-44-32-29-26-21-18-15-12-9-3)56-69(83)82-73-75(95-72(86)55-46-34-31-28-25-23-20-17-14-11-8-2)74(90-59-64-49-40-36-41-50-64)68(62-89-58-63-47-38-35-39-48-63)94-77(73)92-61-67(76(87)91-60-65-51-42-37-43-52-65)81-70(84)57-80-78(88)96-79(4,5)6/h35-43,47-52,66-68,73-75,77H,7-34,44-46,53-62H2,1-6H3,(H,80,88)(H,81,84)(H,82,83)/t66-,67+,68-,73-,74-,75-,77-/m1/s1
InChIKeyJKPCVVITENVHPE-NUOKJZADSA-N
XLogP17.30
TPSA212.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.88
LogP ≤ 517.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate with MolForge

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Related Compounds

(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 10724654
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867
[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 54423009
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
CID 88607862
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 88607646
[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 87597523
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-[(Z)-10-phenyldec-7-enoyl]oxytetradecanoyl]amino]-6-phenylmethoxyoxan-4-yl] (Z)-10-phenyldec-7-enoate
CID 88607843
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate (CID 10582298) is [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
The InChIKey is JKPCVVITENVHPE-NUOKJZADSA-N. The full InChI is InChI=1S/C79H125N3O14/c1-7-10-13-16-19-22-24-27-30-33-45-54-71(85)93-66(53-44-32-29-26-21-18-15-12-9-3)56-69(83)82-73-75(95-72(86)55-46-34-31-28-25-23-20-17-14-11-8-2)74(90-59-64-49-40-36-41-50-64)68(62-89-58-63-47-38-35-39-48-63)94-77(73)92-61-67(76(87)91-60-65-51-42-37-43-52-65)81-70(84)57-80-78(88)96-79(4,5)6/h35-43,47-52,66-68,73-75,77H,7-34,44-46,53-62H2,1-6H3,(H,80,88)(H,81,84)(H,82,83)/t66-,67+,68-,73-,74-,75-,77-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate?
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate has a molecular weight of 1340.88 g/mol, XLogP of 17.30, 55 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate is sourced from PubChem (CID 10582298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).