[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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

C40H50F3N5O9S — CID 90115451

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 90115451) has the molecular formula C40H50F3N5O9S and a molecular weight of 833.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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: 90115451
• Molecular Formula: C40H50F3N5O9S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.33
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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: 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)CCO5)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C40H50F3N5O9S/c1-22-8-6-7-9-25-20-39(25,35(51)46-58(54,55)38(5)14-15-38)45-32(49)29-19-26(57-33-28-11-10-24-13-17-56-31(24)27(28)12-16-44-33)21-47(29)34(50)30(23(2)18-22)48(36(52)53)37(3,4)40(41,42)43/h7,9-12,16,22-23,25-26,29-30H,6,8,13-15,17-21H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b9-7-/t22-,23+,25+,26+,29-,30-,39+/m0/s1
• InChIKey: RLPMRAVIHLZMCO-JQVSAGHNSA-N
• XLogP: 5.09
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	5.09
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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 90115451) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 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)CCO5)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(F)(F)F)[C@H](C)C1.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 RLPMRAVIHLZMCO-JQVSAGHNSA-N. The full InChI is InChI=1S/C40H50F3N5O9S/c1-22-8-6-7-9-25-20-39(25,35(51)46-58(54,55)38(5)14-15-38)45-32(49)29-19-26(57-33-28-11-10-24-13-17-56-31(24)27(28)12-16-44-33)21-47(29)34(50)30(23(2)18-22)48(36(52)53)37(3,4)40(41,42)43/h7,9-12,16,22-23,25-26,29-30H,6,8,13-15,17-21H2,1-5H3,(H,45,49)(H,46,51)(H,52,53)/b9-7-/t22-,23+,25+,26+,29-,30-,39+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 833.93 g/mol, XLogP of 5.09, 7 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)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 90115451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).