(3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

C43H59F4N5O9S — CID 144609687

About (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (PubChem CID 144609687) has the molecular formula C43H59F4N5O9S and a molecular weight of 898.03 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
• PubChem CID: 144609687
• Molecular Formula: C43H59F4N5O9S
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.40
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
• SMILES: CCOc1cc2ccnc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4(CF)CC4)C3)c2cc1F
• InChI: InChI=1S/C43H59F4N5O9S/c1-7-59-34-20-28-15-18-49-38(31(28)22-32(34)45)60-29-21-33(36(48)53)52(23-29)39(55)35(50-40(56)61-41(4,5)42(6,46)47)26(3)19-25(2)11-8-9-12-27-13-10-14-30(27)37(54)51-62(57,58)43(24-44)16-17-43/h9,12,15,18,20,22,25-27,29-30,33,35H,7-8,10-11,13-14,16-17,19,21,23-24H2,1-6H3,(H2,48,53)(H,50,56)(H,51,54)/b12-9-/t25-,26-,27-,29-,30?,33+,35+/m1/s1
• InChIKey: VBFNXWIDJOAHHE-LSAGKUKRSA-N
• XLogP: 6.50
• TPSA: 196.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	6.50
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-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (CID 144609687) is (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is CCOc1cc2ccnc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4(CF)CC4)C3)c2cc1F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The InChIKey is VBFNXWIDJOAHHE-LSAGKUKRSA-N. The full InChI is InChI=1S/C43H59F4N5O9S/c1-7-59-34-20-28-15-18-49-38(31(28)22-32(34)45)60-29-21-33(36(48)53)52(23-29)39(55)35(50-40(56)61-41(4,5)42(6,46)47)26(3)19-25(2)11-8-9-12-27-13-10-14-30(27)37(54)51-62(57,58)43(24-44)16-17-43/h9,12,15,18,20,22,25-27,29-30,33,35H,7-8,10-11,13-14,16-17,19,21,23-24H2,1-6H3,(H2,48,53)(H,50,56)(H,51,54)/b12-9-/t25-,26-,27-,29-,30?,33+,35+/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 898.03 g/mol, XLogP of 6.50, 20 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-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 144609687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).