tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H55N5O9S — CID 123657158

About tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123657158) has the molecular formula C40H55N5O9S and a molecular weight of 781.97 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123657158
• Molecular Formula: C40H55N5O9S
• Molecular Weight: 781.97 g/mol
• Exact Mass: 781.37
• IUPAC Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCCOc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C40H55N5O9S/c1-7-18-52-28-12-15-31-26(20-28)16-17-41-35(31)53-29-21-32-34(46)43-40(37(48)44-55(50,51)30-13-14-30)22-27(40)11-9-8-10-24(2)19-25(3)33(36(47)45(32)23-29)42-38(49)54-39(4,5)6/h9,11-12,15-17,20,24-25,27,29-30,32-33H,7-8,10,13-14,18-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: VFGWEWWQKFOSQL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.97
LogP ≤ 5	4.76
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-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123657158) is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCCOc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.

What is the InChIKey of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is VFGWEWWQKFOSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O9S/c1-7-18-52-28-12-15-31-26(20-28)16-17-41-35(31)53-29-21-32-34(46)43-40(37(48)44-55(50,51)30-13-14-30)22-27(40)11-9-8-10-24(2)19-25(3)33(36(47)45(32)23-29)42-38(49)54-39(4,5)6/h9,11-12,15-17,20,24-25,27,29-30,32-33H,7-8,10,13-14,18-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 781.97 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).