[3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid

C36H49F3N8O7 — CID 154998630

About [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid

[3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid (PubChem CID 154998630) has the molecular formula C36H49F3N8O7 and a molecular weight of 762.83 g/mol. Its IUPAC name is [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid
• PubChem CID: 154998630
• Molecular Formula: C36H49F3N8O7
• Molecular Weight: 762.83 g/mol
• Exact Mass: 762.37
• IUPAC Name: [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid
• SMILES: CC(CCc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1C(F)(F)F)N1CC2C(CNC(=O)O)C2C1
• InChI: InChI=1S/C36H49F3N8O7/c1-21(46-19-25-24(26(25)20-46)18-40-32(51)52)7-8-22-9-10-23(17-27(22)36(37,38)39)47-12-11-28(42-31(47)50)41-30(49)45-15-13-44(14-16-45)29(48)35(5,6)43-33(53)54-34(2,3)4/h9-12,17,21,24-26,40H,7-8,13-16,18-20H2,1-6H3,(H,43,53)(H,51,52)(H,41,42,49,50)
• InChIKey: XXUKEIUQBXLAQX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 178.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.83
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid?

The IUPAC name of [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid (CID 154998630) is [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid.

What is the SMILES notation for [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid?

The canonical SMILES for [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid is CC(CCc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1C(F)(F)F)N1CC2C(CNC(=O)O)C2C1.

What is the InChIKey of [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid?

The InChIKey is XXUKEIUQBXLAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N8O7/c1-21(46-19-25-24(26(25)20-46)18-40-32(51)52)7-8-22-9-10-23(17-27(22)36(37,38)39)47-12-11-28(42-31(47)50)41-30(49)45-15-13-44(14-16-45)29(48)35(5,6)43-33(53)54-34(2,3)4/h9-12,17,21,24-26,40H,7-8,13-16,18-20H2,1-6H3,(H,43,53)(H,51,52)(H,41,42,49,50).

What are the key properties of [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid?

[3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid has a molecular weight of 762.83 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid is sourced from PubChem (CID 154998630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).