tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C41H56ClN5O10S — CID 122614047

About tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614047) has the molecular formula C41H56ClN5O10S and a molecular weight of 846.44 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614047
• Molecular Formula: C41H56ClN5O10S
• Molecular Weight: 846.44 g/mol
• Exact Mass: 845.34
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COCCOc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)N[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](N(C(=O)O)C(C)(C)C)C(=O)N3C2)n1
• InChI: InChI=1S/C41H56ClN5O10S/c1-24-11-8-9-12-26-22-41(26,37(50)45-58(53,54)40(6)15-16-40)44-34(48)31-20-27(23-46(31)36(49)33(25(2)19-24)47(38(51)52)39(3,4)5)57-35-28-13-10-14-30(42)29(28)21-32(43-35)56-18-17-55-7/h9-10,12-14,21,24-27,31,33H,8,11,15-20,22-23H2,1-7H3,(H,44,48)(H,45,50)(H,51,52)/b12-9-/t24-,25+,26+,27+,31-,33-,41+/m0/s1
• InChIKey: WTNIATURQUNEGF-ZMJQDSSSSA-N
• XLogP: 5.29
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.44
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614047) is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COCCOc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)N[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](N(C(=O)O)C(C)(C)C)C(=O)N3C2)n1.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is WTNIATURQUNEGF-ZMJQDSSSSA-N. The full InChI is InChI=1S/C41H56ClN5O10S/c1-24-11-8-9-12-26-22-41(26,37(50)45-58(53,54)40(6)15-16-40)44-34(48)31-20-27(23-46(31)36(49)33(25(2)19-24)47(38(51)52)39(3,4)5)57-35-28-13-10-14-30(42)29(28)21-32(43-35)56-18-17-55-7/h9-10,12-14,21,24-27,31,33H,8,11,15-20,22-23H2,1-7H3,(H,44,48)(H,45,50)(H,51,52)/b12-9-/t24-,25+,26+,27+,31-,33-,41+/m0/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 846.44 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2-methoxyethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).