tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate

C30H41FN8O5 — CID 167383526

About tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 167383526) has the molecular formula C30H41FN8O5 and a molecular weight of 612.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 167383526
• Molecular Formula: C30H41FN8O5
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.32
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@](C)(CF)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(N)[C@H]5C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C30H41FN8O5/c1-29(2,3)44-28(43)35-30(4,18-31)25(40)37-11-13-38(14-12-37)26(41)33-23-9-10-39(27(42)34-23)20-7-5-19(6-8-20)15-36-16-21-22(17-36)24(21)32/h5-10,21-22,24H,11-18,32H2,1-4H3,(H,35,43)(H,33,34,41,42)/t21-,22-,30-/m0/s1
• InChIKey: USBIHJQRZYRBOA-PWWNZBMUSA-N
• XLogP: 1.55
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate (CID 167383526) is tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CF)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(N)[C@H]5C4)cc3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is USBIHJQRZYRBOA-PWWNZBMUSA-N. The full InChI is InChI=1S/C30H41FN8O5/c1-29(2,3)44-28(43)35-30(4,18-31)25(40)37-11-13-38(14-12-37)26(41)33-23-9-10-39(27(42)34-23)20-7-5-19(6-8-20)15-36-16-21-22(17-36)24(21)32/h5-10,21-22,24H,11-18,32H2,1-4H3,(H,35,43)(H,33,34,41,42)/t21-,22-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 612.71 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167383526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).