2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

C33H52N2O5S — CID 90135697

About 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (PubChem CID 90135697) has the molecular formula C33H52N2O5S and a molecular weight of 588.86 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
• PubChem CID: 90135697
• Molecular Formula: C33H52N2O5S
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.36
• IUPAC Name: 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CC
• InChI: InChI=1S/C33H52N2O5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(37)40-41-28-27-34-29(36)25-26-35-32(39)31(38)33(3,4)6-2/h7-8,10-11,13-14,16-17,19-20,22-23,31,38H,5-6,9,12,15,18,21,24-28H2,1-4H3,(H,34,36)(H,35,39)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t31-/m0/s1
• InChIKey: PEZXPIZESKKPKF-FIFCEARLSA-N
• XLogP: 6.69
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The IUPAC name of 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (CID 90135697) is 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

What is the SMILES notation for 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The canonical SMILES for 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CC.

What is the InChIKey of 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The InChIKey is PEZXPIZESKKPKF-FIFCEARLSA-N. The full InChI is InChI=1S/C33H52N2O5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(37)40-41-28-27-34-29(36)25-26-35-32(39)31(38)33(3,4)6-2/h7-8,10-11,13-14,16-17,19-20,22-23,31,38H,5-6,9,12,15,18,21,24-28H2,1-4H3,(H,34,36)(H,35,39)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t31-/m0/s1.

What are the key properties of 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate has a molecular weight of 588.86 g/mol, XLogP of 6.69, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is sourced from PubChem (CID 90135697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).