2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C80H140N6O17 — CID 167561842

About 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 167561842) has the molecular formula C80H140N6O17 and a molecular weight of 1458.02 g/mol. Its IUPAC name is 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 167561842
• Molecular Formula: C80H140N6O17
• Molecular Weight: 1458.02 g/mol
• Exact Mass: 1457.03
• IUPAC Name: 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC(=O)C[C@@H](CCCCNC(C)=O)C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCC(C)=O
• InChI: InChI=1S/C80H140N6O17/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44-77(93)102-58-54-86(55-59-103-78(94)45-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)76(92)49-47-73(90)68-72(42-36-38-50-81-70(4)88)79(95)83-52-40-56-97-60-62-99-64-66-101-67-65-100-63-61-98-57-41-53-84-80(96)74(43-37-39-51-82-71(5)89)85-75(91)48-46-69(3)87/h14-17,20-23,72,74H,6-13,18-19,24-68H2,1-5H3,(H,81,88)(H,82,89)(H,83,95)(H,84,96)(H,85,91)/b16-14-,17-15-,22-20-,23-21-/t72-,74+/m1/s1
• InChIKey: IFFBVHUOSDVTTC-JVNVRBHJSA-N
• XLogP: 12.45
• TPSA: 298.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 75
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.02
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 167561842) is 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC(=O)C[C@@H](CCCCNC(C)=O)C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCC(C)=O.

What is the InChIKey of 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is IFFBVHUOSDVTTC-JVNVRBHJSA-N. The full InChI is InChI=1S/C80H140N6O17/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44-77(93)102-58-54-86(55-59-103-78(94)45-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)76(92)49-47-73(90)68-72(42-36-38-50-81-70(4)88)79(95)83-52-40-56-97-60-62-99-64-66-101-67-65-100-63-61-98-57-41-53-84-80(96)74(43-37-39-51-82-71(5)89)85-75(91)48-46-69(3)87/h14-17,20-23,72,74H,6-13,18-19,24-68H2,1-5H3,(H,81,88)(H,82,89)(H,83,95)(H,84,96)(H,85,91)/b16-14-,17-15-,22-20-,23-21-/t72-,74+/m1/s1.

What are the key properties of 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1458.02 g/mol, XLogP of 12.45, 75 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 167561842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).