[(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

C42H70N4O8 — CID 163190652

IUPAC[(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
SMILESCC(=O)NC[C@H](CN(CC/C=C\C/C=C\CCCCCCCCCC/C=C\C/C=C\CCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H70N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h17-20,23-26,41-42H,7-16,21-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b19-17-,20-18-,25-23-,26-24-/t41-,42+
InChIKeyTXTNCSFFVMSTOU-FJNDVZJBSA-N
MW759.04 g/mol
LogP6.51
Rot. Bonds31

About [(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

[(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 (PubChem CID 163190652) has the molecular formula C42H70N4O8 and a molecular weight of 759.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163190652
Molecular FormulaC42H70N4O8
Molecular Weight759.04 g/mol
Exact Mass758.52
IUPAC Name[(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
SMILESCC(=O)NC[C@H](CN(CC/C=C\C/C=C\CCCCCCCCCC/C=C\C/C=C\CCN(C[C@H](CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H70N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h17-20,23-26,41-42H,7-16,21-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b19-17-,20-18-,25-23-,26-24-/t41-,42+
InChIKeyTXTNCSFFVMSTOU-FJNDVZJBSA-N
XLogP6.51
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 56.51
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NC[C@H](CN(CC/C=C\C/C=C\CCCCCCCCCC/C=C\C/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 [(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?
The InChIKey is TXTNCSFFVMSTOU-FJNDVZJBSA-N. The full InChI is InChI=1S/C42H70N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h17-20,23-26,41-42H,7-16,21-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b19-17-,20-18-,25-23-,26-24-/t41-,42+.
What are the key properties of [(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?
[(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 has a molecular weight of 759.04 g/mol, XLogP of 6.51, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163190652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).