N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide

C34H50N4O2S — CID 123785009

About N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123785009) has the molecular formula C34H50N4O2S and a molecular weight of 578.87 g/mol. Its IUPAC name is N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 123785009
• Molecular Formula: C34H50N4O2S
• Molecular Weight: 578.87 g/mol
• Exact Mass: 578.37
• IUPAC Name: N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)N(CCC)[C@@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C34H50N4O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(39)36-28-33(40)38(26-4-2)29-24-25-30-31(27-29)41-34(35)37-30/h5-6,8-9,11-12,14-15,17-18,20-21,29H,3-4,7,10,13,16,19,22-28H2,1-2H3,(H2,35,37)(H,36,39)/t29-/m1/s1
• InChIKey: FAKWTWRKZJAHKH-GDLZYMKVSA-N
• XLogP: 7.42
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.87
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123785009) is N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)N(CCC)[C@@H]1CCc2nc(N)sc2C1.

What is the InChIKey of N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is FAKWTWRKZJAHKH-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H50N4O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(39)36-28-33(40)38(26-4-2)29-24-25-30-31(27-29)41-34(35)37-30/h5-6,8-9,11-12,14-15,17-18,20-21,29H,3-4,7,10,13,16,19,22-28H2,1-2H3,(H2,35,37)(H,36,39)/t29-/m1/s1.

What are the key properties of N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide?

N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 578.87 g/mol, XLogP of 7.42, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123785009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).