[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F3N5O9S — CID 71005207

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005207) has the molecular formula C40H52F3N5O9S and a molecular weight of 835.94 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71005207
• Molecular Formula: C40H52F3N5O9S
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.34
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C40H52F3N5O9S/c1-22(2)55-28-11-12-30-26(18-28)13-16-44-34(30)57-29-19-31-33(49)46-39(36(51)47-58(53,54)38(6)14-15-38)20-27(39)10-8-7-9-23(3)17-24(4)32(35(50)48(31)21-29)45-37(52)56-25(5)40(41,42)43/h8,10-13,16,18,22-25,27,29,31-32H,7,9,14-15,17,19-21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,24-,25-,27-,29-,31+,32+,39-/m1/s1
• InChIKey: HRORGQYMKHVSBE-VSSHICLOSA-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 [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005207) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc2c1.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is HRORGQYMKHVSBE-VSSHICLOSA-N. The full InChI is InChI=1S/C40H52F3N5O9S/c1-22(2)55-28-11-12-30-26(18-28)13-16-44-34(30)57-29-19-31-33(49)46-39(36(51)47-58(53,54)38(6)14-15-38)20-27(39)10-8-7-9-23(3)17-24(4)32(35(50)48(31)21-29)45-37(52)56-25(5)40(41,42)43/h8,10-13,16,18,22-25,27,29,31-32H,7,9,14-15,17,19-21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,24-,25-,27-,29-,31+,32+,39-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-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 [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71005207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).