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

C30H42FN5O5 — CID 135226731

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

tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 135226731) has the molecular formula C30H42FN5O5 and a molecular weight of 571.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 135226731
• Molecular Formula: C30H42FN5O5
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.32
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)N[C@@H](Cc1ccc(N2CCC3C2CCN3C2COC2)cc1F)C(N)=O
• InChI: InChI=1S/C30H42FN5O5/c1-30(2,3)41-29(39)36-20-7-5-18(12-20)26(36)28(38)33-23(27(32)37)13-17-4-6-19(14-22(17)31)34-10-8-25-24(34)9-11-35(25)21-15-40-16-21/h4,6,14,18,20-21,23-26H,5,7-13,15-16H2,1-3H3,(H2,32,37)(H,33,38)/t18?,20?,23-,24?,25?,26-/m0/s1
• InChIKey: LAEMKVBQWAQJAT-XYDMGOIKSA-N
• XLogP: 2.18
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 135226731) is tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)N[C@@H](Cc1ccc(N2CCC3C2CCN3C2COC2)cc1F)C(N)=O.

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

The InChIKey is LAEMKVBQWAQJAT-XYDMGOIKSA-N. The full InChI is InChI=1S/C30H42FN5O5/c1-30(2,3)41-29(39)36-20-7-5-18(12-20)26(36)28(38)33-23(27(32)37)13-17-4-6-19(14-22(17)31)34-10-8-25-24(34)9-11-35(25)21-15-40-16-21/h4,6,14,18,20-21,23-26H,5,7-13,15-16H2,1-3H3,(H2,32,37)(H,33,38)/t18?,20?,23-,24?,25?,26-/m0/s1.

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

tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 571.69 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 135226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).