tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

C33H37N7O3S — CID 118621011

About tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 118621011) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• PubChem CID: 118621011
• Molecular Formula: C33H37N7O3S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.27
• IUPAC Name: tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3cc4cc(Cc5ccccc5)[nH]c4nn3)s2)c1
• InChI: InChI=1S/C33H37N7O3S/c1-33(2,3)43-32(42)34-21-24-13-9-12-23(16-24)18-28(41)36-31-40-38-29(44-31)15-8-7-14-26-19-25-20-27(35-30(25)39-37-26)17-22-10-5-4-6-11-22/h4-6,9-13,16,19-20H,7-8,14-15,17-18,21H2,1-3H3,(H,34,42)(H,35,39)(H,36,40,41)
• InChIKey: UEPHHXOPEMFVTJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (CID 118621011) is tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3cc4cc(Cc5ccccc5)[nH]c4nn3)s2)c1.

What is the InChIKey of tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The InChIKey is UEPHHXOPEMFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-33(2,3)43-32(42)34-21-24-13-9-12-23(16-24)18-28(41)36-31-40-38-29(44-31)15-8-7-14-26-19-25-20-27(35-30(25)39-37-26)17-22-10-5-4-6-11-22/h4-6,9-13,16,19-20H,7-8,14-15,17-18,21H2,1-3H3,(H,34,42)(H,35,39)(H,36,40,41).

What are the key properties of tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 611.77 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118621011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).