2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C26H28N6O4S2 — CID 74982436

About 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 74982436) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 74982436
• Molecular Formula: C26H28N6O4S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)Cc3ccccc3)s2)s1)C(O)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O4S2/c33-19(15-17-9-3-1-4-10-17)23(35)27-25-31-29-21(37-25)13-7-8-14-22-30-32-26(38-22)28-24(36)20(34)16-18-11-5-2-6-12-18/h1-6,9-12,19-20,33-34H,7-8,13-16H2,(H,27,31,35)(H,28,32,36)
• InChIKey: ZKZYTFIPAKLAES-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 74982436) is 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)Cc3ccccc3)s2)s1)C(O)Cc1ccccc1.

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

The InChIKey is ZKZYTFIPAKLAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c33-19(15-17-9-3-1-4-10-17)23(35)27-25-31-29-21(37-25)13-7-8-14-22-30-32-26(38-22)28-24(36)20(34)16-18-11-5-2-6-12-18/h1-6,9-12,19-20,33-34H,7-8,13-16H2,(H,27,31,35)(H,28,32,36).

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

2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 552.68 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 74982436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).