tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

C48H51N15O6S3 — CID 177260463

About tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (PubChem CID 177260463) has the molecular formula C48H51N15O6S3 and a molecular weight of 1030.24 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
• PubChem CID: 177260463
• Molecular Formula: C48H51N15O6S3
• Molecular Weight: 1030.24 g/mol
• Exact Mass: 1029.33
• IUPAC Name: tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
• SMILES: CCCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C(=O)NCCOCCNC(=O)c4ccc(-c5csc(-n6[nH]c(-c7ccccc7)c(/N=N/c7nccs7)c6=O)n5)cc4)cc3)c2n1
• InChI: InChI=1S/C48H51N15O6S3/c1-5-26-70-45-55-39(49-19-20-53-47(67)69-48(2,3)4)38-40(56-45)62(61-58-38)28-30-11-13-33(14-12-30)41(64)50-21-24-68-25-22-51-42(65)34-17-15-31(16-18-34)35-29-72-46(54-35)63-43(66)37(57-59-44-52-23-27-71-44)36(60-63)32-9-7-6-8-10-32/h6-18,23,27,29,60H,5,19-22,24-26,28H2,1-4H3,(H,50,64)(H,51,65)(H,53,67)(H,49,55,56)/b59-57+
• InChIKey: KEPFUAONNXYHGG-XYXIPEAESA-N
• XLogP: 8.03
• TPSA: 262.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.24
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate (CID 177260463) is tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is CCCSc1nc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C(=O)NCCOCCNC(=O)c4ccc(-c5csc(-n6[nH]c(-c7ccccc7)c(/N=N/c7nccs7)c6=O)n5)cc4)cc3)c2n1.

What is the InChIKey of tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?

The InChIKey is KEPFUAONNXYHGG-XYXIPEAESA-N. The full InChI is InChI=1S/C48H51N15O6S3/c1-5-26-70-45-55-39(49-19-20-53-47(67)69-48(2,3)4)38-40(56-45)62(61-58-38)28-30-11-13-33(14-12-30)41(64)50-21-24-68-25-22-51-42(65)34-17-15-31(16-18-34)35-29-72-46(54-35)63-43(66)37(57-59-44-52-23-27-71-44)36(60-63)32-9-7-6-8-10-32/h6-18,23,27,29,60H,5,19-22,24-26,28H2,1-4H3,(H,50,64)(H,51,65)(H,53,67)(H,49,55,56)/b59-57+.

What are the key properties of tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate has a molecular weight of 1030.24 g/mol, XLogP of 8.03, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[[4-[2-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate is sourced from PubChem (CID 177260463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).