(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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

C₄₂H₅₅F₂N₅O₉S — CID 118415637

About (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 118415637) has the molecular formula C₄₂H₅₅F₂N₅O₉S and a molecular weight of 843.99 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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: 118415637
• Molecular Formula: C₄₂H₅₅F₂N₅O₉S
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.37
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCCO5)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/C42H55F2N5O9S/c1-24-10-7-8-12-27-22-42(27,37(52)47-59(55,56)40(5)16-17-40)46-34(50)31-21-28(58-35-30-14-13-26-11-9-19-57-33(26)29(30)15-18-45-35)23-48(31)36(51)32(25(2)20-24)49(38(53)54)39(3,4)41(6,43)44/h8,12-15,18,24-25,27-28,31-32H,7,9-11,16-17,19-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b12-8-/t24-,25+,27+,28+,31-,32-,42+/m0/s1
• InChIKey: DJTVNJNKEOWKFB-BTDFSGNUSA-N
• XLogP: 5.58
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 118415637) is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCCO5)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 DJTVNJNKEOWKFB-BTDFSGNUSA-N. The full InChI is InChI=1S/C42H55F2N5O9S/c1-24-10-7-8-12-27-22-42(27,37(52)47-59(55,56)40(5)16-17-40)46-34(50)31-21-28(58-35-30-14-13-26-11-9-19-57-33(26)29(30)15-18-45-35)23-48(31)36(51)32(25(2)20-24)49(38(53)54)39(3,4)41(6,43)44/h8,12-15,18,24-25,27-28,31-32H,7,9-11,16-17,19-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b12-8-/t24-,25+,27+,28+,31-,32-,42+/m0/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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?

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 843.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-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 118415637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118415637 — identifiers, structure, computed properties (public domain)

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