[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C63H120N4O9S — CID 173068894

IUPAC[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N(C(=O)CCCCCCCCCCCCCCC)[C@H](C=O)CCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H120N4O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-59(70)67(55(50-68)45-43-44-49-64)63(74)58(51-69)66-62(73)57(65)54-77-53-56(76-61(72)48-42-39-36-33-30-27-24-21-18-15-12-9-6-3)52-75-60(71)47-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50,55-58,69H,4-49,51-54,64-65H2,1-3H3,(H,66,73)/t55-,56?,57-,58-/m0/s1
InChIKeyFOQPEZFDDXSJPT-QDELSTCUSA-N
MW1109.74 g/mol
LogP14.47
Rot. Bonds59

About [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 173068894) has the molecular formula C63H120N4O9S and a molecular weight of 1109.74 g/mol. Its IUPAC name is [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID173068894
Molecular FormulaC63H120N4O9S
Molecular Weight1109.74 g/mol
Exact Mass1108.88
IUPAC Name[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N(C(=O)CCCCCCCCCCCCCCC)[C@H](C=O)CCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H120N4O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-59(70)67(55(50-68)45-43-44-49-64)63(74)58(51-69)66-62(73)57(65)54-77-53-56(76-61(72)48-42-39-36-33-30-27-24-21-18-15-12-9-6-3)52-75-60(71)47-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50,55-58,69H,4-49,51-54,64-65H2,1-3H3,(H,66,73)/t55-,56?,57-,58-/m0/s1
InChIKeyFOQPEZFDDXSJPT-QDELSTCUSA-N
XLogP14.47
TPSA208.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.74
LogP ≤ 514.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175995693
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane;2,2,2-trifluoroacetic acid
CID 172874830
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 46202893
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 161207710
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 87134441
3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171353758
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 173068894) is [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N(C(=O)CCCCCCCCCCCCCCC)[C@H](C=O)CCCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is FOQPEZFDDXSJPT-QDELSTCUSA-N. The full InChI is InChI=1S/C63H120N4O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-59(70)67(55(50-68)45-43-44-49-64)63(74)58(51-69)66-62(73)57(65)54-77-53-56(76-61(72)48-42-39-36-33-30-27-24-21-18-15-12-9-6-3)52-75-60(71)47-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50,55-58,69H,4-49,51-54,64-65H2,1-3H3,(H,66,73)/t55-,56?,57-,58-/m0/s1.
What are the key properties of [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1109.74 g/mol, XLogP of 14.47, 59 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]-hexadecanoylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 173068894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).