tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate

C46H51F2N9O7S2 — CID 138711775

About tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 138711775) has the molecular formula C46H51F2N9O7S2 and a molecular weight of 944.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
• PubChem CID: 138711775
• Molecular Formula: C46H51F2N9O7S2
• Molecular Weight: 944.10 g/mol
• Exact Mass: 943.33
• IUPAC Name: tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
• SMILES: C[C@@H](c1cc(-c2cnc(N)cn2)c(F)cc1-c1ccccc1S(=O)(=O)NCCNC(=O)OC(C)(C)C)C(C)(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
• InChI: InChI=1S/C46H51F2N9O7S2/c1-27(46(5,6)41(26-58)57-66(62,63)39-13-9-7-11-29(39)28-15-16-31(35(47)19-28)37-22-54-42(49)24-52-37)32-20-34(38-23-55-43(50)25-53-38)36(48)21-33(32)30-12-8-10-14-40(30)65(60,61)56-18-17-51-44(59)64-45(2,3)4/h7-16,19-25,27,41,56-58H,17-18,26H2,1-6H3,(H2,49,54)(H2,50,55)(H,51,59)/t27-,41-/m0/s1
• InChIKey: ZOFVPAWHBOLIBH-JNGYJVBXSA-N
• XLogP: 6.65
• TPSA: 254.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.10
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate (CID 138711775) is tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate is C[C@@H](c1cc(-c2cnc(N)cn2)c(F)cc1-c1ccccc1S(=O)(=O)NCCNC(=O)OC(C)(C)C)C(C)(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate?

The InChIKey is ZOFVPAWHBOLIBH-JNGYJVBXSA-N. The full InChI is InChI=1S/C46H51F2N9O7S2/c1-27(46(5,6)41(26-58)57-66(62,63)39-13-9-7-11-29(39)28-15-16-31(35(47)19-28)37-22-54-42(49)24-52-37)32-20-34(38-23-55-43(50)25-53-38)36(48)21-33(32)30-12-8-10-14-40(30)65(60,61)56-18-17-51-44(59)64-45(2,3)4/h7-16,19-25,27,41,56-58H,17-18,26H2,1-6H3,(H2,49,54)(H2,50,55)(H,51,59)/t27-,41-/m0/s1.

What are the key properties of tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate?

tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 944.10 g/mol, XLogP of 6.65, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-2-[(2S,4R)-4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]-5-hydroxy-3,3-dimethylpentan-2-yl]-5-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 138711775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).