3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate

C60H113N5O11S — CID 10486373

IUPAC3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C60H113N5O11S/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52(67)62-50(46-77-42-38-41-73-53(68)40-37-35-33-31-29-27-25-23-21-19-17-15-13-2)56(71)65-49(45-75-59(6,7)8)55(70)64-48(44-74-58(3,4)5)54(69)63-47(43-51(61)66)57(72)76-60(9,10)11/h47-50H,12-46H2,1-11H3,(H2,61,66)(H,62,67)(H,63,69)(H,64,70)(H,65,71)/t47-,48-,49-,50-/m0/s1
InChIKeyQLSMSAXAVJMSIU-SIAPTGDMSA-N
MW1112.65 g/mol
LogP11.40
Rot. Bonds48

About 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate

3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate (PubChem CID 10486373) has the molecular formula C60H113N5O11S and a molecular weight of 1112.65 g/mol. Its IUPAC name is 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate.

Molecular Properties

Compound Name3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate
PubChem CID10486373
Molecular FormulaC60H113N5O11S
Molecular Weight1112.65 g/mol
Exact Mass1111.82
IUPAC Name3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C60H113N5O11S/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52(67)62-50(46-77-42-38-41-73-53(68)40-37-35-33-31-29-27-25-23-21-19-17-15-13-2)56(71)65-49(45-75-59(6,7)8)55(70)64-48(44-74-58(3,4)5)54(69)63-47(43-51(61)66)57(72)76-60(9,10)11/h47-50H,12-46H2,1-11H3,(H2,61,66)(H,62,67)(H,63,69)(H,64,70)(H,65,71)/t47-,48-,49-,50-/m0/s1
InChIKeyQLSMSAXAVJMSIU-SIAPTGDMSA-N
XLogP11.40
TPSA230.55 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.65
LogP ≤ 511.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate
CID 56850684
[(2R)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 139800120
2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate
CID 118524210
2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 90284934
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 22880400
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
CID 169008532
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
CID 90146135
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate?
The IUPAC name of 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate (CID 10486373) is 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate.
What is the SMILES notation for 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate?
The canonical SMILES for 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate?
The InChIKey is QLSMSAXAVJMSIU-SIAPTGDMSA-N. The full InChI is InChI=1S/C60H113N5O11S/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52(67)62-50(46-77-42-38-41-73-53(68)40-37-35-33-31-29-27-25-23-21-19-17-15-13-2)56(71)65-49(45-75-59(6,7)8)55(70)64-48(44-74-58(3,4)5)54(69)63-47(43-51(61)66)57(72)76-60(9,10)11/h47-50H,12-46H2,1-11H3,(H2,61,66)(H,62,67)(H,63,69)(H,64,70)(H,65,71)/t47-,48-,49-,50-/m0/s1.
What are the key properties of 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate?
3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate has a molecular weight of 1112.65 g/mol, XLogP of 11.40, 48 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanylpropyl hexadecanoate is sourced from PubChem (CID 10486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).