tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C88H122N6O22S2 — CID 161317998

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 161317998) has the molecular formula C88H122N6O22S2 and a molecular weight of 1680.10 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 161317998
• Molecular Formula: C88H122N6O22S2
• Molecular Weight: 1680.10 g/mol
• Exact Mass: 1678.81
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc12.COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc12
• InChI: InChI=1S/2C44H61N3O11S/c2*1-27-11-9-10-12-29-23-44(29,41(51)46-59(52,53)43(6)15-16-43)24-36(48)35-21-31(26-47(35)40(50)33(28(2)19-27)22-38(49)58-42(3,4)5)57-39-32-14-13-30(55-8)20-34(32)37(25-45-39)56-18-17-54-7/h2*10,12-14,20,25,27-29,31,33,35H,9,11,15-19,21-24,26H2,1-8H3,(H,46,51)/b2*12-10-/t27-,28+,29+,31+,33-,35-,44+;27-,28-,29-,31-,33+,35+,44-/m01/s1
• InChIKey: VJTIBYOOFSBJLI-QXGXETAOSA-N
• XLogP: 11.88
• TPSA: 353.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.10
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 161317998) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc12.COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc12.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is VJTIBYOOFSBJLI-QXGXETAOSA-N. The full InChI is InChI=1S/2C44H61N3O11S/c2*1-27-11-9-10-12-29-23-44(29,41(51)46-59(52,53)43(6)15-16-43)24-36(48)35-21-31(26-47(35)40(50)33(28(2)19-27)22-38(49)58-42(3,4)5)57-39-32-14-13-30(55-8)20-34(32)37(25-45-39)56-18-17-54-7/h2*10,12-14,20,25,27-29,31,33,35H,9,11,15-19,21-24,26H2,1-8H3,(H,46,51)/b2*12-10-/t27-,28+,29+,31+,33-,35-,44+;27-,28-,29-,31-,33+,35+,44-/m01/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1680.10 g/mol, XLogP of 11.88, 24 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 161317998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).