(5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C34H58N2O4S2 — CID 144644132

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 144644132) has the molecular formula C34H58N2O4S2 and a molecular weight of 622.98 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 144644132
• Molecular Formula: C34H58N2O4S2
• Molecular Weight: 622.98 g/mol
• Exact Mass: 622.38
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCCNC(=O)[C@H](OC)C(C)(C)COC
• InChI: InChI=1S/C34H58N2O4S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31(37)35-27-29-42-41-28-24-23-26-36-33(38)32(40-5)34(2,3)30-39-4/h7-8,10-11,13-14,16-17,19-20,32H,6,9,12,15,18,21-30H2,1-5H3,(H,35,37)(H,36,38)/b8-7-,11-10-,14-13-,17-16-,20-19-/t32-/m0/s1
• InChIKey: IRFNYABDBZYFEQ-HLCYNGIASA-N
• XLogP: 7.99
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 144644132) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCCNC(=O)[C@H](OC)C(C)(C)COC.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is IRFNYABDBZYFEQ-HLCYNGIASA-N. The full InChI is InChI=1S/C34H58N2O4S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31(37)35-27-29-42-41-28-24-23-26-36-33(38)32(40-5)34(2,3)30-39-4/h7-8,10-11,13-14,16-17,19-20,32H,6,9,12,15,18,21-30H2,1-5H3,(H,35,37)(H,36,38)/b8-7-,11-10-,14-13-,17-16-,20-19-/t32-/m0/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 622.98 g/mol, XLogP of 7.99, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 144644132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).