3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

C30H34N8O4S3 — CID 74982520

About 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 74982520) has the molecular formula C30H34N8O4S3 and a molecular weight of 666.85 g/mol. Its IUPAC name is 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• PubChem CID: 74982520
• Molecular Formula: C30H34N8O4S3
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.19
• IUPAC Name: 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• SMILES: CC(=O)NCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(CNC(C)=O)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C30H34N8O4S3/c1-19(39)31-17-23(21-9-5-3-6-10-21)27(41)33-29-37-35-25(44-29)13-15-43-16-14-26-36-38-30(45-26)34-28(42)24(18-32-20(2)40)22-11-7-4-8-12-22/h3-12,23-24H,13-18H2,1-2H3,(H,31,39)(H,32,40)(H,33,37,41)(H,34,38,42)
• InChIKey: CXYDJWJJCHEFIW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 167.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	3.62
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-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The IUPAC name of 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 74982520) is 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

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

The canonical SMILES for 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is CC(=O)NCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(CNC(C)=O)c3ccccc3)s2)s1)c1ccccc1.

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

The InChIKey is CXYDJWJJCHEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4S3/c1-19(39)31-17-23(21-9-5-3-6-10-21)27(41)33-29-37-35-25(44-29)13-15-43-16-14-26-36-38-30(45-26)34-28(42)24(18-32-20(2)40)22-11-7-4-8-12-22/h3-12,23-24H,13-18H2,1-2H3,(H,31,39)(H,32,40)(H,33,37,41)(H,34,38,42).

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

3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 666.85 g/mol, XLogP of 3.62, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 74982520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).