[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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

C42H53F4N5O9S — CID 118415730

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 118415730) has the molecular formula C42H53F4N5O9S and a molecular weight of 879.97 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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: 118415730
• Molecular Formula: C42H53F4N5O9S
• Molecular Weight: 879.97 g/mol
• Exact Mass: 879.35
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C42H53F4N5O9S/c1-5-25-19-24(2)11-6-7-12-26-21-41(26,37(54)49-61(57,58)40(23-43)16-17-40)48-33(52)31-20-27(22-50(31)36(53)32(25)51(38(55)56)39(3,4)42(44,45)46)60-35-30-14-9-8-13-28(30)29-15-10-18-59-34(29)47-35/h7-9,12-14,24-27,31-32H,5-6,10-11,15-23H2,1-4H3,(H,48,52)(H,49,54)(H,55,56)/b12-7-/t24-,25-,26-,27-,31+,32+,41-/m1/s1
• InChIKey: XANMQFWLJBHBGR-FAJUBJRESA-N
• XLogP: 5.82
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.97
LogP ≤ 5	5.82
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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 118415730) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 XANMQFWLJBHBGR-FAJUBJRESA-N. The full InChI is InChI=1S/C42H53F4N5O9S/c1-5-25-19-24(2)11-6-7-12-26-21-41(26,37(54)49-61(57,58)40(23-43)16-17-40)48-33(52)31-20-27(22-50(31)36(53)32(25)51(38(55)56)39(3,4)42(44,45)46)60-35-30-14-9-8-13-28(30)29-15-10-18-59-34(29)47-35/h7-9,12-14,24-27,31-32H,5-6,10-11,15-23H2,1-4H3,(H,48,52)(H,49,54)(H,55,56)/b12-7-/t24-,25-,26-,27-,31+,32+,41-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 879.97 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-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 118415730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).