[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate

C48H86N4O13 — CID 139743261

IUPAC[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate
SMILES[2H]N(C(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC[C@@H]1NC(C)=O)[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(N)=O
InChIInChI=1S/C48H86N4O13/c1-7-9-11-13-15-16-17-18-19-20-22-24-26-28-42(55)65-37(27-25-23-21-14-12-10-8-2)31-43(56)63-33-40-44(57)45(39(32-62-40)51-36(5)53)64-35(4)48(60)50-34(3)47(59)52-38(46(49)58)29-30-41(54)61-6/h34-35,37-40,44-45,57H,7-33H2,1-6H3,(H2,49,58)(H,50,60)(H,51,53)(H,52,59)/t34-,35+,37+,38-,39-,40+,44+,45+/m0/s1/i/hD
InChIKeyMURORYUAWBVIBN-NHSQLCOISA-N
MW928.24 g/mol
LogP5.92
Rot. Bonds38

About [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate

[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate (PubChem CID 139743261) has the molecular formula C48H86N4O13 and a molecular weight of 928.24 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate
PubChem CID139743261
Molecular FormulaC48H86N4O13
Molecular Weight928.24 g/mol
Exact Mass927.63
IUPAC Name[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate
SMILES[2H]N(C(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC[C@@H]1NC(C)=O)[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(N)=O
InChIInChI=1S/C48H86N4O13/c1-7-9-11-13-15-16-17-18-19-20-22-24-26-28-42(55)65-37(27-25-23-21-14-12-10-8-2)31-43(56)63-33-40-44(57)45(39(32-62-40)51-36(5)53)64-35(4)48(60)50-34(3)47(59)52-38(46(49)58)29-30-41(54)61-6/h34-35,37-40,44-45,57H,7-33H2,1-6H3,(H2,49,58)(H,50,60)(H,51,53)(H,52,59)/t34-,35+,37+,38-,39-,40+,44+,45+/m0/s1/i/hD
InChIKeyMURORYUAWBVIBN-NHSQLCOISA-N
XLogP5.92
TPSA247.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.24
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl (3R)-3-hexadecanoyloxyhexadecanoate
CID 139743250
[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate
CID 14831708
methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 14831711
[(2R)-3-[2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 134990888
[(2R)-3-[2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
CID 166007174
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate?
The IUPAC name of [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate (CID 139743261) is [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate.
What is the SMILES notation for [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate?
The canonical SMILES for [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate is [2H]N(C(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC[C@@H]1NC(C)=O)[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(N)=O.
What is the InChIKey of [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate?
The InChIKey is MURORYUAWBVIBN-NHSQLCOISA-N. The full InChI is InChI=1S/C48H86N4O13/c1-7-9-11-13-15-16-17-18-19-20-22-24-26-28-42(55)65-37(27-25-23-21-14-12-10-8-2)31-43(56)63-33-40-44(57)45(39(32-62-40)51-36(5)53)64-35(4)48(60)50-34(3)47(59)52-38(46(49)58)29-30-41(54)61-6/h34-35,37-40,44-45,57H,7-33H2,1-6H3,(H2,49,58)(H,50,60)(H,51,53)(H,52,59)/t34-,35+,37+,38-,39-,40+,44+,45+/m0/s1/i/hD.
What are the key properties of [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate?
[(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate has a molecular weight of 928.24 g/mol, XLogP of 5.92, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R,3S,4R,5S)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-deuterioamino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-1-oxododecan-3-yl] hexadecanoate is sourced from PubChem (CID 139743261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).