(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F3N5O11S — CID 118425562

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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 118425562) has the molecular formula C40H52F3N5O11S and a molecular weight of 867.94 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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: 118425562
• Molecular Formula: C40H52F3N5O11S
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.33
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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]1O[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C40H52F3N5O11S/c1-8-29-31(45-36(52)59-37(3,4)40(41,42)43)34(50)48-21-26(58-33-27-14-13-25(55-6)17-23(27)18-30(44-33)56-7)19-28(48)32(49)46-39(20-24(39)12-10-9-11-22(2)57-29)35(51)47-60(53,54)38(5)15-16-38/h10,12-14,17-18,22,24,26,28-29,31H,8-9,11,15-16,19-21H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b12-10-/t22-,24-,26-,28+,29+,31+,39-/m1/s1
• InChIKey: VAPCVEFBSUULGQ-WFVAJLOXSA-N
• XLogP: 4.44
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118425562) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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]1O[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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 VAPCVEFBSUULGQ-WFVAJLOXSA-N. The full InChI is InChI=1S/C40H52F3N5O11S/c1-8-29-31(45-36(52)59-37(3,4)40(41,42)43)34(50)48-21-26(58-33-27-14-13-25(55-6)17-23(27)18-30(44-33)56-7)19-28(48)32(49)46-39(20-24(39)12-10-9-11-22(2)57-29)35(51)47-60(53,54)38(5)15-16-38/h10,12-14,17-18,22,24,26,28-29,31H,8-9,11,15-16,19-21H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b12-10-/t22-,24-,26-,28+,29+,31+,39-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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 867.94 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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,11R,13S,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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 118425562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).