[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C40H52F3N5O9S — CID 118415778

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118415778) has the molecular formula C40H52F3N5O9S and a molecular weight of 835.94 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118415778
• Molecular Formula: C40H52F3N5O9S
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.34
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](CC)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C40H52F3N5O9S/c1-6-24-18-23(3)10-8-9-11-26-21-39(26,36(51)46-58(54,55)29-13-14-29)45-33(49)31-20-28(57-34-30-15-12-27(56-7-2)19-25(30)16-17-44-34)22-47(31)35(50)32(24)48(37(52)53)38(4,5)40(41,42)43/h9,11-12,15-17,19,23-24,26,28-29,31-32H,6-8,10,13-14,18,20-22H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b11-9-/t23-,24+,26+,28+,31-,32-,39+/m0/s1
• InChIKey: BCFXHVUVYYZXRX-WYEDLYNFSA-N
• XLogP: 5.56
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	5.56
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 [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118415778) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](CC)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N4C3)nccc2c1.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is BCFXHVUVYYZXRX-WYEDLYNFSA-N. The full InChI is InChI=1S/C40H52F3N5O9S/c1-6-24-18-23(3)10-8-9-11-26-21-39(26,36(51)46-58(54,55)29-13-14-29)45-33(49)31-20-28(57-34-30-15-12-27(56-7-2)19-25(30)16-17-44-34)22-47(31)35(50)32(24)48(37(52)53)38(4,5)40(41,42)43/h9,11-12,15-17,19,23-24,26,28-29,31-32H,6-8,10,13-14,18,20-22H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b11-9-/t23-,24+,26+,28+,31-,32-,39+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 835.94 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).