tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H34F2N4O6S — CID 123494057

About tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123494057) has the molecular formula C28H34F2N4O6S and a molecular weight of 592.67 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123494057
• Molecular Formula: C28H34F2N4O6S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.22
• IUPAC Name: tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(Cc1ccc(-c2ccc(N)c(S(C)(=O)=O)c2)c(F)c1F)C(N)=O
• InChI: InChI=1S/C28H34F2N4O6S/c1-28(2,3)40-27(37)34-17-8-5-16(11-17)24(34)26(36)33-20(25(32)35)12-15-6-9-18(23(30)22(15)29)14-7-10-19(31)21(13-14)41(4,38)39/h6-7,9-10,13,16-17,20,24H,5,8,11-12,31H2,1-4H3,(H2,32,35)(H,33,36)
• InChIKey: CJFHHKNDMIIVHD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 161.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123494057) is tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-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-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(Cc1ccc(-c2ccc(N)c(S(C)(=O)=O)c2)c(F)c1F)C(N)=O.

What is the InChIKey of tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CJFHHKNDMIIVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O6S/c1-28(2,3)40-27(37)34-17-8-5-16(11-17)24(34)26(36)33-20(25(32)35)12-15-6-9-18(23(30)22(15)29)14-7-10-19(31)21(13-14)41(4,38)39/h6-7,9-10,13,16-17,20,24H,5,8,11-12,31H2,1-4H3,(H2,32,35)(H,33,36).

What are the key properties of tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123494057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).