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

C39H52FN5O9S — CID 71005099

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

2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005099) has the molecular formula C39H52FN5O9S and a molecular weight of 785.94 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71005099
• Molecular Formula: C39H52FN5O9S
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.35
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OCC(C)(C)C)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C39H52FN5O9S/c1-23-9-7-8-10-26-20-39(26,35(48)44-55(50,51)38(40)14-15-38)43-32(46)30-19-28(54-33-29-12-11-27(52-6)18-25(29)13-16-41-33)21-45(30)34(47)31(24(2)17-23)42-36(49)53-22-37(3,4)5/h8,10-13,16,18,23-24,26,28,30-31H,7,9,14-15,17,19-22H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t23-,24-,26-,28-,30+,31+,39-/m1/s1
• InChIKey: NAMWXMVIDJYURR-NRJPCQQKSA-N
• XLogP: 4.53
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	4.53
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 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005099) is 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-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 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OCC(C)(C)C)C(=O)N4C3)nccc2c1.

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

The InChIKey is NAMWXMVIDJYURR-NRJPCQQKSA-N. The full InChI is InChI=1S/C39H52FN5O9S/c1-23-9-7-8-10-26-20-39(26,35(48)44-55(50,51)38(40)14-15-38)43-32(46)30-19-28(54-33-29-12-11-27(52-6)18-25(29)13-16-41-33)21-45(30)34(47)31(24(2)17-23)42-36(49)53-22-37(3,4)5/h8,10-13,16,18,23-24,26,28,30-31H,7,9,14-15,17,19-22H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t23-,24-,26-,28-,30+,31+,39-/m1/s1.

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

2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-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 785.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-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 71005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).