tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H55N3O10S — CID 160555282

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 160555282) has the molecular formula C42H55N3O10S and a molecular weight of 793.98 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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: 160555282
• Molecular Formula: C42H55N3O10S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C42H55N3O10S/c1-25-9-7-8-10-27-22-42(27,39(49)44-56(50,51)41(6)14-15-41)23-33(46)32-20-28(24-45(32)38(48)31(26(2)19-25)21-35(47)55-40(3,4)5)54-37-30-11-12-34-36(53-18-17-52-34)29(30)13-16-43-37/h8,10-13,16,25-28,31-32H,7,9,14-15,17-24H2,1-6H3,(H,44,49)/b10-8-/t25-,26+,27+,28+,31-,32-,42+/m0/s1
• InChIKey: IYZQSBVVTMGTPL-ZGIWFOIZSA-N
• XLogP: 5.68
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 160555282) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 IYZQSBVVTMGTPL-ZGIWFOIZSA-N. The full InChI is InChI=1S/C42H55N3O10S/c1-25-9-7-8-10-27-22-42(27,39(49)44-56(50,51)41(6)14-15-41)23-33(46)32-20-28(24-45(32)38(48)31(26(2)19-25)21-35(47)55-40(3,4)5)54-37-30-11-12-34-36(53-18-17-52-34)29(30)13-16-43-37/h8,10-13,16,25-28,31-32H,7,9,14-15,17-24H2,1-6H3,(H,44,49)/b10-8-/t25-,26+,27+,28+,31-,32-,42+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 793.98 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 160555282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).