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

C36H52N8O7 — CID 162516605

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

tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 162516605) has the molecular formula C36H52N8O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162516605
• Molecular Formula: C36H52N8O7
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.40
• IUPAC Name: tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC12CC1CN(Cc1ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc1)C2
• InChI: InChI=1S/C36H52N8O7/c1-33(2,3)50-31(48)37-22-36-19-25(36)21-41(23-36)20-24-9-11-26(12-10-24)44-14-13-27(39-30(44)47)38-29(46)43-17-15-42(16-18-43)28(45)35(7,8)40-32(49)51-34(4,5)6/h9-14,25H,15-23H2,1-8H3,(H,37,48)(H,40,49)(H,38,39,46,47)
• InChIKey: LNEQAINSRSMTLN-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 167.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	3.56
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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 162516605) is tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NCC12CC1CN(Cc1ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc1)C2.

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

The InChIKey is LNEQAINSRSMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O7/c1-33(2,3)50-31(48)37-22-36-19-25(36)21-41(23-36)20-24-9-11-26(12-10-24)44-14-13-27(39-30(44)47)38-29(46)43-17-15-42(16-18-43)28(45)35(7,8)40-32(49)51-34(4,5)6/h9-14,25H,15-23H2,1-8H3,(H,37,48)(H,40,49)(H,38,39,46,47).

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

tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 3.56, 8 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-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162516605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).