[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate

C40H68N4O8 — CID 10700142

IUPAC[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C40H68N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h7,9,21-24,39-40H,8,10-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b9-7+,23-21-,24-22-
InChIKeyRYTBVSXBGLAIQA-JJPWQPRYSA-N
MW733.00 g/mol
LogP5.95
Rot. Bonds30

About [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate

[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate (PubChem CID 10700142) has the molecular formula C40H68N4O8 and a molecular weight of 733.00 g/mol. Its IUPAC name is [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate
PubChem CID10700142
Molecular FormulaC40H68N4O8
Molecular Weight733.00 g/mol
Exact Mass732.50
IUPAC Name[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C40H68N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h7,9,21-24,39-40H,8,10-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b9-7+,23-21-,24-22-
InChIKeyRYTBVSXBGLAIQA-JJPWQPRYSA-N
XLogP5.95
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.00
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate with MolForge

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Related Compounds

[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
CID 163050588
[(2R)-1-acetamido-3-[[(3Z,6Z,18Z,21Z)-24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosa-3,6,18,21-tetraenyl]-acetylamino]propan-2-yl] acetate
CID 163190652
2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
CID 6366360
2-(N-(2-((Z)-Octadec-9-enylamino)ethyl)acetamido)ethyl acetate
CID 20836296
2-[Acetyl-[2-(octadec-9-enylamino)ethyl]amino]ethyl acetate
CID 3023253
[1-acetamido-3-[[(3Z,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
CID 10556924
[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate
CID 10580981
[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate
CID 10605096
[1-acetamido-3-[[(3Z,6Z,18Z,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,6,18,21-tetraenyl]-acetylamino]propan-2-yl] acetate
CID 10676586
[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate
CID 11023348
[(E,2R,3R)-2-acetamidotetradec-5-en-3-yl] acetate
CID 21774309
[(E)-1-acetamidotridec-4-en-2-yl] acetate
CID 21774311

Frequently Asked Questions

What is the IUPAC name of [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate?
The IUPAC name of [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate (CID 10700142) is [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate.
What is the SMILES notation for [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate?
The canonical SMILES for [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate is CC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O.
What is the InChIKey of [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate?
The InChIKey is RYTBVSXBGLAIQA-JJPWQPRYSA-N. The full InChI is InChI=1S/C40H68N4O8/c1-33(45)41-29-39(51-37(5)49)31-43(35(3)47)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-44(36(4)48)32-40(52-38(6)50)30-42-34(2)46/h7,9,21-24,39-40H,8,10-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b9-7+,23-21-,24-22-.
What are the key properties of [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate?
[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate has a molecular weight of 733.00 g/mol, XLogP of 5.95, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate is sourced from PubChem (CID 10700142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).