tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C42H68N8O7SSi — CID 162516613

About tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 162516613) has the molecular formula C42H68N8O7SSi and a molecular weight of 857.21 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 162516613
• Molecular Formula: C42H68N8O7SSi
• Molecular Weight: 857.21 g/mol
• Exact Mass: 856.47
• IUPAC Name: tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC5C(C4)C5C(CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C42H68N8O7SSi/c1-39(2,3)57-38(54)45-42(10,11)35(51)48-20-22-49(23-21-48)36(52)43-33-18-19-50(37(53)44-33)29-16-14-28(15-17-29)24-47-25-30-31(26-47)34(30)32(46-58(55)40(4,5)6)27-56-59(12,13)41(7,8)9/h14-19,30-32,34,46H,20-27H2,1-13H3,(H,45,54)(H,43,44,52,53)
• InChIKey: PGKVIHKGJOUTMQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 167.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.21
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 162516613) is tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC5C(C4)C5C(CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C)cc3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is PGKVIHKGJOUTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N8O7SSi/c1-39(2,3)57-38(54)45-42(10,11)35(51)48-20-22-49(23-21-48)36(52)43-33-18-19-50(37(53)44-33)29-16-14-28(15-17-29)24-47-25-30-31(26-47)34(30)32(46-58(55)40(4,5)6)27-56-59(12,13)41(7,8)9/h14-19,30-32,34,46H,20-27H2,1-13H3,(H,45,54)(H,43,44,52,53).

What are the key properties of tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 857.21 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162516613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).