(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H48F3N5O10S — CID 118425572

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118425572) has the molecular formula C38H48F3N5O10S and a molecular weight of 823.89 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118425572
• Molecular Formula: C38H48F3N5O10S
• Molecular Weight: 823.89 g/mol
• Exact Mass: 823.31
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1OCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C38H48F3N5O10S/c1-6-27-29(43-34(50)56-35(2,3)38(39,40)41)32(48)46-21-23(55-31-25-14-10-9-13-24(25)28(53-5)20-42-31)18-26(46)30(47)44-37(19-22(37)12-8-7-11-17-54-27)33(49)45-57(51,52)36(4)15-16-36/h8-10,12-14,20,22-23,26-27,29H,6-7,11,15-19,21H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b12-8-/t22-,23-,26+,27+,29+,37-/m1/s1
• InChIKey: GTECBZIUQPODEF-CLYQQPNTSA-N
• XLogP: 4.05
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.89
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118425572) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1OCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GTECBZIUQPODEF-CLYQQPNTSA-N. The full InChI is InChI=1S/C38H48F3N5O10S/c1-6-27-29(43-34(50)56-35(2,3)38(39,40)41)32(48)46-21-23(55-31-25-14-10-9-13-24(25)28(53-5)20-42-31)18-26(46)30(47)44-37(19-22(37)12-8-7-11-17-54-27)33(49)45-57(51,52)36(4)15-16-36/h8-10,12-14,20,22-23,26-27,29H,6-7,11,15-19,21H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b12-8-/t22-,23-,26+,27+,29+,37-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 823.89 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13S,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 118425572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).