ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C37H65N3O4S2 — CID 144673516

About ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 144673516) has the molecular formula C37H65N3O4S2 and a molecular weight of 680.08 g/mol. Its IUPAC name is ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 144673516
• Molecular Formula: C37H65N3O4S2
• Molecular Weight: 680.08 g/mol
• Exact Mass: 679.44
• IUPAC Name: ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC)C(C)(C)CC
• InChI: InChI=1S/C35H59N3O4S2.C2H6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)36-27-29-43-44-30-28-37-32(40)25-26-38-34(41)33(42-5)35(3,4)7-2;1-2/h8-9,11-12,14-15,17-18,20-21,33H,6-7,10,13,16,19,22-30H2,1-5H3,(H,36,39)(H,37,40)(H,38,41);1-2H3/b9-8-,12-11-,15-14-,18-17-,21-20-;/t33-;/m0./s1
• InChIKey: WKMDERAEDBTGCE-JVXJEALZSA-N
• XLogP: 8.51
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.08
LogP ≤ 5	8.51
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 144673516) is ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC)C(C)(C)CC.

What is the InChIKey of ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is WKMDERAEDBTGCE-JVXJEALZSA-N. The full InChI is InChI=1S/C35H59N3O4S2.C2H6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)36-27-29-43-44-30-28-37-32(40)25-26-38-34(41)33(42-5)35(3,4)7-2;1-2/h8-9,11-12,14-15,17-18,20-21,33H,6-7,10,13,16,19,22-30H2,1-5H3,(H,36,39)(H,37,40)(H,38,41);1-2H3/b9-8-,12-11-,15-14-,18-17-,21-20-;/t33-;/m0./s1.

What are the key properties of ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 680.08 g/mol, XLogP of 8.51, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 144673516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).