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

C35H42N6O4S — CID 149198860

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

tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate (PubChem CID 149198860) has the molecular formula C35H42N6O4S and a molecular weight of 642.83 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate
• PubChem CID: 149198860
• Molecular Formula: C35H42N6O4S
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.30
• IUPAC Name: tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate
• SMILES: CC(C)(C)OC(=O)CC(C)(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
• InChI: InChI=1S/C35H42N6O4S/c1-34(2,3)45-32(44)23-35(4,5)26-15-11-14-25(20-26)22-29(42)36-28-19-18-27(38-39-28)16-9-10-17-31-40-41-33(46-31)37-30(43)21-24-12-7-6-8-13-24/h6-8,11-15,18-20H,9-10,16-17,21-23H2,1-5H3,(H,36,39,42)(H,37,41,43)
• InChIKey: XEHGROLMCYWYTF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate?

The IUPAC name of tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate (CID 149198860) is tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate.

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

The canonical SMILES for tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate is CC(C)(C)OC(=O)CC(C)(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1.

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

The InChIKey is XEHGROLMCYWYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4S/c1-34(2,3)45-32(44)23-35(4,5)26-15-11-14-25(20-26)22-29(42)36-28-19-18-27(38-39-28)16-9-10-17-31-40-41-33(46-31)37-30(43)21-24-12-7-6-8-13-24/h6-8,11-15,18-20H,9-10,16-17,21-23H2,1-5H3,(H,36,39,42)(H,37,41,43).

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

tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate has a molecular weight of 642.83 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate is sourced from PubChem (CID 149198860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).