tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate

C39H53N5O9S — CID 122614123

About tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate

tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate (PubChem CID 122614123) has the molecular formula C39H53N5O9S and a molecular weight of 767.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate
• PubChem CID: 122614123
• Molecular Formula: C39H53N5O9S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.36
• IUPAC Name: tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C39H53N5O9S/c1-23-12-8-9-13-25-20-39(25,35(47)43-54(49,50)38(6)16-17-38)42-32(45)29-19-26(52-33-28-15-11-10-14-27(28)30(51-7)21-40-33)22-44(29)34(46)31(24(2)18-23)41-36(48)53-37(3,4)5/h9-11,13-15,21,23-26,29,31H,8,12,16-20,22H2,1-7H3,(H,41,48)(H,42,45)(H,43,47)/b13-9-/t23-,24+,25+,26+,29-,31-,39?/m0/s1
• InChIKey: YCYIQWLSFJIROW-XUSOQYPHSA-N
• XLogP: 4.37
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	4.37
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 tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate?

The IUPAC name of tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate (CID 122614123) is tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate?

The canonical SMILES for tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate is COc1cnc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccccc12.

What is the InChIKey of tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate?

The InChIKey is YCYIQWLSFJIROW-XUSOQYPHSA-N. The full InChI is InChI=1S/C39H53N5O9S/c1-23-12-8-9-13-25-20-39(25,35(47)43-54(49,50)38(6)16-17-38)42-32(45)29-19-26(52-33-28-15-11-10-14-27(28)30(51-7)21-40-33)22-44(29)34(46)31(24(2)18-23)41-36(48)53-37(3,4)5/h9-11,13-15,21,23-26,29,31H,8,12,16-20,22H2,1-7H3,(H,41,48)(H,42,45)(H,43,47)/b13-9-/t23-,24+,25+,26+,29-,31-,39?/m0/s1.

What are the key properties of tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate?

tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate has a molecular weight of 767.95 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,6S,7Z,11S,13R,14S,18R)-18-(4-methoxyisoquinolin-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]carbamate is sourced from PubChem (CID 122614123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).