tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C42H53F2N5O8S — CID 131733870

About tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 131733870) has the molecular formula C42H53F2N5O8S and a molecular weight of 825.98 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 131733870
• Molecular Formula: C42H53F2N5O8S
• Molecular Weight: 825.98 g/mol
• Exact Mass: 825.36
• IUPAC Name: tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cc(C(Nc2cc(F)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)N(C)Cc2cc(N)cc(F)c2S(=O)(=O)C(C)C)ccc1[C@@H](C)CO
• InChI: InChI=1S/C42H53F2N5O8S/c1-23(2)58(54,55)36-28(17-29(45)19-33(36)44)21-48(11)38(51)35(27-12-13-31(24(3)16-27)25(4)22-50)47-30-18-26-14-15-46-37(34(26)32(43)20-30)49(39(52)56-41(5,6)7)40(53)57-42(8,9)10/h12-20,23,25,35,47,50H,21-22,45H2,1-11H3/t25-,35?/m0/s1
• InChIKey: CKGBWLQCAAIPTK-LLIHCOLESA-N
• XLogP: 8.17
• TPSA: 181.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.98
LogP ≤ 5	8.17
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-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 131733870) is tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(C(Nc2cc(F)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)N(C)Cc2cc(N)cc(F)c2S(=O)(=O)C(C)C)ccc1[C@@H](C)CO.

What is the InChIKey of tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is CKGBWLQCAAIPTK-LLIHCOLESA-N. The full InChI is InChI=1S/C42H53F2N5O8S/c1-23(2)58(54,55)36-28(17-29(45)19-33(36)44)21-48(11)38(51)35(27-12-13-31(24(3)16-27)25(4)22-50)47-30-18-26-14-15-46-37(34(26)32(43)20-30)49(39(52)56-41(5,6)7)40(53)57-42(8,9)10/h12-20,23,25,35,47,50H,21-22,45H2,1-11H3/t25-,35?/m0/s1.

What are the key properties of tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[[2-[(5-amino-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 825.98 g/mol, XLogP of 8.17, 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-3-fluoro-2-propan-2-ylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-8-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 131733870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).