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

C32H37N7O4S — CID 74982623

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

tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate (PubChem CID 74982623) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate
• PubChem CID: 74982623
• Molecular Formula: C32H37N7O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.26
• IUPAC Name: tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
• InChI: InChI=1S/C32H37N7O4S/c1-32(2,3)43-31(42)33-21-24-13-9-12-23(18-24)20-27(40)34-26-17-16-25(36-37-26)14-7-8-15-29-38-39-30(44-29)35-28(41)19-22-10-5-4-6-11-22/h4-6,9-13,16-18H,7-8,14-15,19-21H2,1-3H3,(H,33,42)(H,34,37,40)(H,35,39,41)
• InChIKey: KOFXIKUIZPRLPW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	5.28
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-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate (CID 74982623) is tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1.

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

The InChIKey is KOFXIKUIZPRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-32(2,3)43-31(42)33-21-24-13-9-12-23(18-24)20-27(40)34-26-17-16-25(36-37-26)14-7-8-15-29-38-39-30(44-29)35-28(41)19-22-10-5-4-6-11-22/h4-6,9-13,16-18H,7-8,14-15,19-21H2,1-3H3,(H,33,42)(H,34,37,40)(H,35,39,41).

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

tert-butyl N-[[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate has a molecular weight of 615.76 g/mol, XLogP of 5.28, 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-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 74982623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).