(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H54F3N5O9S — CID 118430385

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118430385) has the molecular formula C42H54F3N5O9S and a molecular weight of 861.98 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118430385
• Molecular Formula: C42H54F3N5O9S
• Molecular Weight: 861.98 g/mol
• Exact Mass: 861.36
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C[C@@H]1CC/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](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/C42H54F3N5O9S/c1-24-11-6-7-12-26-21-42(26,37(53)49-60(55,56)41(23-43)16-17-41)48-33(51)31-20-27(58-35-30-14-9-8-13-28(30)29-15-10-18-57-34(29)47-35)22-50(31)36(52)32(25(2)19-24)46-38(54)59-39(3,4)40(5,44)45/h7-9,12-14,24-27,31-32H,6,10-11,15-23H2,1-5H3,(H,46,54)(H,48,51)(H,49,53)/b12-7-/t24-,25-,26-,27-,31+,32+,42-/m1/s1
• InChIKey: MBIIRXSIYUOHRG-OJVNETGYSA-N
• XLogP: 5.27
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118430385) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1CC/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](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MBIIRXSIYUOHRG-OJVNETGYSA-N. The full InChI is InChI=1S/C42H54F3N5O9S/c1-24-11-6-7-12-26-21-42(26,37(53)49-60(55,56)41(23-43)16-17-41)48-33(51)31-20-27(58-35-30-14-9-8-13-28(30)29-15-10-18-57-34(29)47-35)22-50(31)36(52)32(25(2)19-24)46-38(54)59-39(3,4)40(5,44)45/h7-9,12-14,24-27,31-32H,6,10-11,15-23H2,1-5H3,(H,46,54)(H,48,51)(H,49,53)/b12-7-/t24-,25-,26-,27-,31+,32+,42-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 861.98 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 118430385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).