(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H50F3N5O9S — CID 71005348

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005348) has the molecular formula C40H50F3N5O9S and a molecular weight of 833.93 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71005348
• Molecular Formula: C40H50F3N5O9S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.33
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC4CC4)c4ccccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C40H50F3N5O9S/c1-22-9-5-6-10-24-19-39(24,36(51)47-58(53,54)27-15-16-27)46-33(49)30-18-26(56-34-29-12-8-7-11-28(29)31(20-44-34)55-25-13-14-25)21-48(30)35(50)32(23(2)17-22)45-37(52)57-38(3,4)40(41,42)43/h6-8,10-12,20,22-27,30,32H,5,9,13-19,21H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-6-/t22-,23-,24-,26-,30+,32+,39-/m1/s1
• InChIKey: SNYHUMWDQHREAL-DHTSFQHCSA-N
• XLogP: 5.06
• 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	833.93
LogP ≤ 5	5.06
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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005348) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC4CC4)c4ccccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1.

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

The InChIKey is SNYHUMWDQHREAL-DHTSFQHCSA-N. The full InChI is InChI=1S/C40H50F3N5O9S/c1-22-9-5-6-10-24-19-39(24,36(51)47-58(53,54)27-15-16-27)46-33(49)30-18-26(56-34-29-12-8-7-11-28(29)31(20-44-34)55-25-13-14-25)21-48(30)35(50)32(23(2)17-22)45-37(52)57-38(3,4)40(41,42)43/h6-8,10-12,20,22-27,30,32H,5,9,13-19,21H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-6-/t22-,23-,24-,26-,30+,32+,39-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 833.93 g/mol, XLogP of 5.06, 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,4R,6S,7Z,11R,13R,14S,18R)-18-(4-cyclopropyloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71005348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).