2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid

C42H55N3O11S — CID 161219742

About 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid

2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid (PubChem CID 161219742) has the molecular formula C42H55N3O11S and a molecular weight of 809.98 g/mol. Its IUPAC name is 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid
• PubChem CID: 161219742
• Molecular Formula: C42H55N3O11S
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.36
• IUPAC Name: 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OCC(=O)O)ccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C42H55N3O11S/c1-25-9-7-8-10-28-21-42(28,39(51)44-57(52,53)41(6)14-15-41)22-34(46)33-19-30(23-45(33)38(50)32(26(2)17-25)20-36(49)56-40(3,4)5)55-37-31-12-11-29(54-24-35(47)48)18-27(31)13-16-43-37/h8,10-13,16,18,25-26,28,30,32-33H,7,9,14-15,17,19-24H2,1-6H3,(H,44,51)(H,47,48)/b10-8-/t25-,26-,28-,30-,32+,33+,42-/m1/s1
• InChIKey: UXIRJYJCTRSJOK-WGEAFMNKSA-N
• XLogP: 5.37
• TPSA: 195.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid?

The IUPAC name of 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid (CID 161219742) is 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OCC(=O)O)ccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid?

The InChIKey is UXIRJYJCTRSJOK-WGEAFMNKSA-N. The full InChI is InChI=1S/C42H55N3O11S/c1-25-9-7-8-10-28-21-42(28,39(51)44-57(52,53)41(6)14-15-41)22-34(46)33-19-30(23-45(33)38(50)32(26(2)17-25)20-36(49)56-40(3,4)5)55-37-31-12-11-29(54-24-35(47)48)18-27(31)13-16-43-37/h8,10-13,16,18,25-26,28,30,32-33H,7,9,14-15,17,19-24H2,1-6H3,(H,44,51)(H,47,48)/b10-8-/t25-,26-,28-,30-,32+,33+,42-/m1/s1.

What are the key properties of 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid?

2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid has a molecular weight of 809.98 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]isoquinolin-6-yl]oxyacetic acid is sourced from PubChem (CID 161219742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).