tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate

C33H39N7O4S — CID 74982666

About tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate (PubChem CID 74982666) has the molecular formula C33H39N7O4S and a molecular weight of 629.79 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate
• PubChem CID: 74982666
• Molecular Formula: C33H39N7O4S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.28
• IUPAC Name: tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate
• SMILES: CC(C(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CNC(=O)OC(C)(C)C)c3)s2)nn1)c1ccccc1
• InChI: InChI=1S/C33H39N7O4S/c1-22(25-13-6-5-7-14-25)30(42)35-27-18-17-26(37-38-27)15-8-9-16-29-39-40-31(45-29)36-28(41)20-23-11-10-12-24(19-23)21-34-32(43)44-33(2,3)4/h5-7,10-14,17-19,22H,8-9,15-16,20-21H2,1-4H3,(H,34,43)(H,35,38,42)(H,36,40,41)
• InChIKey: KOGUOWPXAFIILI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate (CID 74982666) is tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate is CC(C(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CNC(=O)OC(C)(C)C)c3)s2)nn1)c1ccccc1.

What is the InChIKey of tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate?

The InChIKey is KOGUOWPXAFIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4S/c1-22(25-13-6-5-7-14-25)30(42)35-27-18-17-26(37-38-27)15-8-9-16-29-39-40-31(45-29)36-28(41)20-23-11-10-12-24(19-23)21-34-32(43)44-33(2,3)4/h5-7,10-14,17-19,22H,8-9,15-16,20-21H2,1-4H3,(H,34,43)(H,35,38,42)(H,36,40,41).

What are the key properties of tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate has a molecular weight of 629.79 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-oxo-2-[[5-[4-[6-(2-phenylpropanoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 74982666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).