tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C41H52FN5O8S — CID 118098690

About tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118098690) has the molecular formula C41H52FN5O8S and a molecular weight of 793.96 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 118098690
• Molecular Formula: C41H52FN5O8S
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.35
• IUPAC Name: tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(N)cc1CN(C)C(=O)C(Nc1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c2c1)c1ccc([C@@H](C)CO)c(C)c1
• InChI: InChI=1S/C41H52FN5O8S/c1-11-56(52,53)34-17-13-28(43)19-27(34)22-46(10)37(49)35(26-12-15-30(24(2)18-26)25(3)23-48)45-29-14-16-31-32(20-29)33(42)21-44-36(31)47(38(50)54-40(4,5)6)39(51)55-41(7,8)9/h12-21,25,35,45,48H,11,22-23,43H2,1-10H3/t25-,35?/m0/s1
• InChIKey: BKCMEINBFPIADV-LLIHCOLESA-N
• XLogP: 7.64
• TPSA: 181.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118098690) is tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCS(=O)(=O)c1ccc(N)cc1CN(C)C(=O)C(Nc1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c2c1)c1ccc([C@@H](C)CO)c(C)c1.

What is the InChIKey of tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is BKCMEINBFPIADV-LLIHCOLESA-N. The full InChI is InChI=1S/C41H52FN5O8S/c1-11-56(52,53)34-17-13-28(43)19-27(34)22-46(10)37(49)35(26-12-15-30(24(2)18-26)25(3)23-48)45-29-14-16-31-32(20-29)33(42)21-44-36(31)47(38(50)54-40(4,5)6)39(51)55-41(7,8)9/h12-21,25,35,45,48H,11,22-23,43H2,1-10H3/t25-,35?/m0/s1.

What are the key properties of tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 793.96 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).