tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H40FN5O4 — CID 123718599

About tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123718599) has the molecular formula C28H40FN5O4 and a molecular weight of 529.66 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123718599
• Molecular Formula: C28H40FN5O4
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.31
• IUPAC Name: tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1CC2CCN(c3ccc(CC(NC(=O)C4C5CCC(C5)N4C(=O)OC(C)(C)C)C(N)=O)c(F)c3)C2C1
• InChI: InChI=1S/C28H40FN5O4/c1-28(2,3)38-27(37)34-20-8-6-17(11-20)24(34)26(36)31-22(25(30)35)12-16-5-7-19(13-21(16)29)33-10-9-18-14-32(4)15-23(18)33/h5,7,13,17-18,20,22-24H,6,8-12,14-15H2,1-4H3,(H2,30,35)(H,31,36)
• InChIKey: GEXDDRMEABUNTI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123718599) is tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1CC2CCN(c3ccc(CC(NC(=O)C4C5CCC(C5)N4C(=O)OC(C)(C)C)C(N)=O)c(F)c3)C2C1.

What is the InChIKey of tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GEXDDRMEABUNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5O4/c1-28(2,3)38-27(37)34-20-8-6-17(11-20)24(34)26(36)31-22(25(30)35)12-16-5-7-19(13-21(16)29)33-10-9-18-14-32(4)15-23(18)33/h5,7,13,17-18,20,22-24H,6,8-12,14-15H2,1-4H3,(H2,30,35)(H,31,36).

What are the key properties of tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).