tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H55N3O9S — CID 159722905

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159722905) has the molecular formula C41H55N3O9S and a molecular weight of 765.97 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159722905
• Molecular Formula: C41H55N3O9S
• Molecular Weight: 765.97 g/mol
• Exact Mass: 765.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c(OC)cccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H55N3O9S/c1-7-26-19-25(2)11-8-9-12-27-22-41(27,39(48)43-54(49,50)29-15-16-29)23-34(45)33-20-28(24-44(33)38(47)32(26)21-36(46)53-40(3,4)5)52-37-31-13-10-14-35(51-6)30(31)17-18-42-37/h9-10,12-14,17-18,25-29,32-33H,7-8,11,15-16,19-24H2,1-6H3,(H,43,48)/b12-9-/t25-,26+,27+,28+,32-,33-,41+/m0/s1
• InChIKey: ZOYMGZXOOBTOPW-OHTOKQQDSA-N
• XLogP: 5.92
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159722905) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c(OC)cccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is ZOYMGZXOOBTOPW-OHTOKQQDSA-N. The full InChI is InChI=1S/C41H55N3O9S/c1-7-26-19-25(2)11-8-9-12-27-22-41(27,39(48)43-54(49,50)29-15-16-29)23-34(45)33-20-28(24-44(33)38(47)32(26)21-36(46)53-40(3,4)5)52-37-31-13-10-14-35(51-6)30(31)17-18-42-37/h9-10,12-14,17-18,25-29,32-33H,7-8,11,15-16,19-24H2,1-6H3,(H,43,48)/b12-9-/t25-,26+,27+,28+,32-,33-,41+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 765.97 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(5-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159722905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).