[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C66H129N3O6S — CID 159148778

IUPAC[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C66H129N3O6S/c1-4-7-10-13-16-19-22-25-28-31-36-41-46-52-64(71)69-62(63(70)51-45-40-35-34-39-44-49-56-68-57-50-55-67)60-76-59-61(75-66(73)54-48-43-38-33-30-27-24-21-18-15-12-9-6-3)58-74-65(72)53-47-42-37-32-29-26-23-20-17-14-11-8-5-2/h61-62,68H,4-60,67H2,1-3H3,(H,69,71)/t61?,62-/m0/s1
InChIKeyKIZZMDDYWYTGAU-CTAQDZMASA-N
MW1092.84 g/mol
LogP18.73
Rot. Bonds64

About [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 159148778) has the molecular formula C66H129N3O6S and a molecular weight of 1092.84 g/mol. Its IUPAC name is [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID159148778
Molecular FormulaC66H129N3O6S
Molecular Weight1092.84 g/mol
Exact Mass1091.96
IUPAC Name[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C66H129N3O6S/c1-4-7-10-13-16-19-22-25-28-31-36-41-46-52-64(71)69-62(63(70)51-45-40-35-34-39-44-49-56-68-57-50-55-67)60-76-59-61(75-66(73)54-48-43-38-33-30-27-24-21-18-15-12-9-6-3)58-74-65(72)53-47-42-37-32-29-26-23-20-17-14-11-8-5-2/h61-62,68H,4-60,67H2,1-3H3,(H,69,71)/t61?,62-/m0/s1
InChIKeyKIZZMDDYWYTGAU-CTAQDZMASA-N
XLogP18.73
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.84
LogP ≤ 518.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 23561655
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
CID 90740190
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53476551
[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88798647
[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 22826104
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 159148778) is [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCNCCCN.
What is the InChIKey of [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is KIZZMDDYWYTGAU-CTAQDZMASA-N. The full InChI is InChI=1S/C66H129N3O6S/c1-4-7-10-13-16-19-22-25-28-31-36-41-46-52-64(71)69-62(63(70)51-45-40-35-34-39-44-49-56-68-57-50-55-67)60-76-59-61(75-66(73)54-48-43-38-33-30-27-24-21-18-15-12-9-6-3)58-74-65(72)53-47-42-37-32-29-26-23-20-17-14-11-8-5-2/h61-62,68H,4-60,67H2,1-3H3,(H,69,71)/t61?,62-/m0/s1.
What are the key properties of [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1092.84 g/mol, XLogP of 18.73, 64 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 159148778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).