tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H34F2N4O5 — CID 163676930

About tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163676930) has the molecular formula C30H34F2N4O5 and a molecular weight of 568.62 g/mol. Its IUPAC name is tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 163676930
• Molecular Formula: C30H34F2N4O5
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.25
• IUPAC Name: tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3ccc(C[C@H](NC(=O)C4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)C(N)=O)c(F)c3F)cc21
• InChI: InChI=1S/C30H34F2N4O5/c1-30(2,3)41-29(40)36-19-9-7-18(11-19)26(36)28(39)34-21(27(33)38)12-17-8-10-20(25(32)24(17)31)15-5-6-16-14-23(37)35(4)22(16)13-15/h5-6,8,10,13,18-19,21,26H,7,9,11-12,14H2,1-4H3,(H2,33,38)(H,34,39)/t18-,19+,21-,26?/m0/s1
• InChIKey: JHMBMQPQJKMHTR-CCYFJFKBSA-N
• XLogP: 3.45
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 163676930) is tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C(=O)Cc2ccc(-c3ccc(C[C@H](NC(=O)C4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)C(N)=O)c(F)c3F)cc21.

What is the InChIKey of tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JHMBMQPQJKMHTR-CCYFJFKBSA-N. The full InChI is InChI=1S/C30H34F2N4O5/c1-30(2,3)41-29(40)36-19-9-7-18(11-19)26(36)28(39)34-21(27(33)38)12-17-8-10-20(25(32)24(17)31)15-5-6-16-14-23(37)35(4)22(16)13-15/h5-6,8,10,13,18-19,21,26H,7,9,11-12,14H2,1-4H3,(H2,33,38)(H,34,39)/t18-,19+,21-,26?/m0/s1.

What are the key properties of tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163676930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).