(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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

C41H55F2N5O10S — CID 118415559

About (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 118415559) has the molecular formula C41H55F2N5O10S and a molecular weight of 847.98 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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: 118415559
• Molecular Formula: C41H55F2N5O10S
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.36
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(C)(F)F)C(=O)N4C3)cc(OC)nc2c1
• InChI: InChI=1S/C41H55F2N5O10S/c1-23-11-9-10-12-25-21-41(25,36(51)46-59(54,55)39(5)15-16-39)45-34(49)30-19-27(58-31-20-32(57-8)44-29-18-26(56-7)13-14-28(29)31)22-47(30)35(50)33(24(2)17-23)48(37(52)53)38(3,4)40(6,42)43/h10,12-14,18,20,23-25,27,30,33H,9,11,15-17,19,21-22H2,1-8H3,(H,45,49)(H,46,51)(H,52,53)/b12-10-/t23-,24-,25-,27-,30+,33+,41-/m1/s1
• InChIKey: OSHCZXKIPOPTMI-QGLFMQMMSA-N
• XLogP: 5.27
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	5.27
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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 118415559) is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(C)(F)F)C(=O)N4C3)cc(OC)nc2c1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 OSHCZXKIPOPTMI-QGLFMQMMSA-N. The full InChI is InChI=1S/C41H55F2N5O10S/c1-23-11-9-10-12-25-21-41(25,36(51)46-59(54,55)39(5)15-16-39)45-34(49)30-19-27(58-31-20-32(57-8)44-29-18-26(56-7)13-14-28(29)31)22-47(30)35(50)33(24(2)17-23)48(37(52)53)38(3,4)40(6,42)43/h10,12-14,18,20,23-25,27,30,33H,9,11,15-17,19,21-22H2,1-8H3,(H,45,49)(H,46,51)(H,52,53)/b12-10-/t23-,24-,25-,27-,30+,33+,41-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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?

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 847.98 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,7-dimethoxyquinolin-4-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 118415559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).