(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F3N5O9S — CID 71475509

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71475509) has the molecular formula C40H52F3N5O9S and a molecular weight of 835.94 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71475509
• Molecular Formula: C40H52F3N5O9S
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOc1cnc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\[C@@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C40H52F3N5O9S/c1-7-55-30-21-44-33(28-14-9-8-13-27(28)30)56-26-19-29-32(49)46-39(35(51)47-58(53,54)38(6)17-18-38)20-25(39)16-15-23(2)11-10-12-24(3)31(34(50)48(29)22-26)45-36(52)57-37(4,5)40(41,42)43/h8-9,13-16,21,23-26,29,31H,7,10-12,17-20,22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b16-15-/t23-,24+,25+,26+,29-,31-,39?/m0/s1
• InChIKey: RFIAFKBBDHQLDB-PEXWURBBSA-N
• XLogP: 5.30
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71475509) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOc1cnc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\[C@@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RFIAFKBBDHQLDB-PEXWURBBSA-N. The full InChI is InChI=1S/C40H52F3N5O9S/c1-7-55-30-21-44-33(28-14-9-8-13-27(28)30)56-26-19-29-32(49)46-39(35(51)47-58(53,54)38(6)17-18-38)20-25(39)16-15-23(2)11-10-12-24(3)31(34(50)48(29)22-26)45-36(52)57-37(4,5)40(41,42)43/h8-9,13-16,21,23-26,29,31H,7,10-12,17-20,22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b16-15-/t23-,24+,25+,26+,29-,31-,39?/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 835.94 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,9S,13R,14S,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71475509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).