[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C82H104F6N6O18S2 — CID 157236052

About [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157236052) has the molecular formula C82H104F6N6O18S2 and a molecular weight of 1639.88 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157236052
• Molecular Formula: C82H104F6N6O18S2
• Molecular Weight: 1639.88 g/mol
• Exact Mass: 1638.68
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc2c1.CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/2C41H52F3N3O9S/c2*1-23(2)54-29-10-13-32-27(17-29)14-15-45-37(32)56-30-18-34-35(48)21-40(39(51)46-57(52,53)31-11-12-31)20-28(40)9-7-6-8-24(3)16-25(4)33(38(50)47(34)22-30)19-36(49)55-26(5)41(42,43)44/h2*7,9-10,13-15,17,23-26,28,30-31,33-34H,6,8,11-12,16,18-22H2,1-5H3,(H,46,51)/b2*9-7-/t24-,25+,26+,28+,30+,33-,34-,40+;24-,25-,26-,28-,30-,33+,34+,40-/m01/s1
• InChIKey: AUQNARKQXYIZSB-UCVIXMTOSA-N
• XLogP: 12.91
• TPSA: 316.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.88
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157236052) is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc2c1.CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=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] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is AUQNARKQXYIZSB-UCVIXMTOSA-N. The full InChI is InChI=1S/2C41H52F3N3O9S/c2*1-23(2)54-29-10-13-32-27(17-29)14-15-45-37(32)56-30-18-34-35(48)21-40(39(51)46-57(52,53)31-11-12-31)20-28(40)9-7-6-8-24(3)16-25(4)33(38(50)47(34)22-30)19-36(49)55-26(5)41(42,43)44/h2*7,9-10,13-15,17,23-26,28,30-31,33-34H,6,8,11-12,16,18-22H2,1-5H3,(H,46,51)/b2*9-7-/t24-,25+,26+,28+,30+,33-,34-,40+;24-,25-,26-,28-,30-,33+,34+,40-/m01/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1639.88 g/mol, XLogP of 12.91, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157236052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).