(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide

C39H65N3O5S2 — CID 138712723

About (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (PubChem CID 138712723) has the molecular formula C39H65N3O5S2 and a molecular weight of 720.10 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide.

Molecular Properties

• Compound Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
• PubChem CID: 138712723
• Molecular Formula: C39H65N3O5S2
• Molecular Weight: 720.10 g/mol
• Exact Mass: 719.44
• IUPAC Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC)C(C)(C)COC(C)(C)C
• InChI: InChI=1S/C39H65N3O5S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(43)40-29-31-48-49-32-30-41-35(44)27-28-42-37(45)36(46-7)39(5,6)33-47-38(2,3)4/h9-10,12-13,15-16,18-19,21-22,24-25,36H,8,11,14,17,20,23,26-33H2,1-7H3,(H,40,43)(H,41,44)(H,42,45)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t36-/m0/s1
• InChIKey: VTJCCPXSAMBFNY-ORCDRVHWSA-N
• XLogP: 8.05
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.10
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?

The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (CID 138712723) is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide.

What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?

The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.

What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?

The InChIKey is VTJCCPXSAMBFNY-ORCDRVHWSA-N. The full InChI is InChI=1S/C39H65N3O5S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(43)40-29-31-48-49-32-30-41-35(44)27-28-42-37(45)36(46-7)39(5,6)33-47-38(2,3)4/h9-10,12-13,15-16,18-19,21-22,24-25,36H,8,11,14,17,20,23,26-33H2,1-7H3,(H,40,43)(H,41,44)(H,42,45)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t36-/m0/s1.

What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide has a molecular weight of 720.10 g/mol, XLogP of 8.05, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide is sourced from PubChem (CID 138712723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).