3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide

C22H38N8O2S3 — CID 123868297

About 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide

3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide (PubChem CID 123868297) has the molecular formula C22H38N8O2S3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide
• PubChem CID: 123868297
• Molecular Formula: C22H38N8O2S3
• Molecular Weight: 542.80 g/mol
• Exact Mass: 542.23
• IUPAC Name: 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide
• SMILES: CC(C)C(N)C(C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(C)C(N)C(C)C)s2)s1
• InChI: InChI=1S/C22H38N8O2S3/c1-11(2)17(23)13(5)19(31)25-21-29-27-15(34-21)7-9-33-10-8-16-28-30-22(35-16)26-20(32)14(6)18(24)12(3)4/h11-14,17-18H,7-10,23-24H2,1-6H3,(H,25,29,31)(H,26,30,32)
• InChIKey: BMCGWBUGEYDPSW-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.80
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide?

The IUPAC name of 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide (CID 123868297) is 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide?

The canonical SMILES for 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide is CC(C)C(N)C(C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(C)C(N)C(C)C)s2)s1.

What is the InChIKey of 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide?

The InChIKey is BMCGWBUGEYDPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O2S3/c1-11(2)17(23)13(5)19(31)25-21-29-27-15(34-21)7-9-33-10-8-16-28-30-22(35-16)26-20(32)14(6)18(24)12(3)4/h11-14,17-18H,7-10,23-24H2,1-6H3,(H,25,29,31)(H,26,30,32).

What are the key properties of 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide?

3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide has a molecular weight of 542.80 g/mol, XLogP of 3.02, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 123868297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).