[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate

C40H70N4O8 — CID 163050588

IUPAC[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NC[C@H](CN(CC/C=C\CCCCCCCCCCCCCC/C=C\CCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C40H70N4O8/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/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b23-21-,24-22-/t39-,40+
InChIKeyVNIFANBKXSABCQ-DTGOVPBRSA-N
MW735.02 g/mol
LogP6.17
Rot. Bonds31

About [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate

[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate (PubChem CID 163050588) has the molecular formula C40H70N4O8 and a molecular weight of 735.02 g/mol. Its IUPAC name is [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
PubChem CID163050588
Molecular FormulaC40H70N4O8
Molecular Weight735.02 g/mol
Exact Mass734.52
IUPAC Name[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NC[C@H](CN(CC/C=C\CCCCCCCCCCCCCC/C=C\CCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C40H70N4O8/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/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b23-21-,24-22-/t39-,40+
InChIKeyVNIFANBKXSABCQ-DTGOVPBRSA-N
XLogP6.17
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 56.17
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate (CID 163050588) is [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate is CC(=O)NC[C@H](CN(CC/C=C\CCCCCCCCCCCCCC/C=C\CCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate?
The InChIKey is VNIFANBKXSABCQ-DTGOVPBRSA-N. The full InChI is InChI=1S/C40H70N4O8/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/h21-24,39-40H,7-20,25-32H2,1-6H3,(H,41,45)(H,42,46)/b23-21-,24-22-/t39-,40+.
What are the key properties of [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate?
[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate has a molecular weight of 735.02 g/mol, XLogP of 6.17, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate is sourced from PubChem (CID 163050588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).