tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C38H56N8O7 — CID 162516524

About tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 162516524) has the molecular formula C38H56N8O7 and a molecular weight of 736.91 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162516524
• Molecular Formula: C38H56N8O7
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.43
• IUPAC Name: tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)N1CC2C(CNC(=O)OC(C)(C)C)C2C1
• InChI: InChI=1S/C38H56N8O7/c1-24(45-22-28-27(29(28)23-45)21-39-34(50)52-36(2,3)4)20-25-10-12-26(13-11-25)46-15-14-30(41-33(46)49)40-32(48)44-18-16-43(17-19-44)31(47)38(8,9)42-35(51)53-37(5,6)7/h10-15,24,27-29H,16-23H2,1-9H3,(H,39,50)(H,42,51)(H,40,41,48,49)
• InChIKey: CKNHLCQQPWUKHK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 167.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 162516524) is tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)N1CC2C(CNC(=O)OC(C)(C)C)C2C1.

What is the InChIKey of tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is CKNHLCQQPWUKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N8O7/c1-24(45-22-28-27(29(28)23-45)21-39-34(50)52-36(2,3)4)20-25-10-12-26(13-11-25)46-15-14-30(41-33(46)49)40-32(48)44-18-16-43(17-19-44)31(47)38(8,9)42-35(51)53-37(5,6)7/h10-15,24,27-29H,16-23H2,1-9H3,(H,39,50)(H,42,51)(H,40,41,48,49).

What are the key properties of tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 736.91 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).