2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H40FN5O8S — CID 23595232

About 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 23595232) has the molecular formula C32H40FN5O8S and a molecular weight of 673.76 g/mol. Its IUPAC name is 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 23595232
• Molecular Formula: C32H40FN5O8S
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.26
• IUPAC Name: 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccccc23)CN1C(=O)C(NC(=O)OCCF)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H40FN5O8S/c1-5-20-17-32(20,29(41)37-47(43,44)22-10-11-22)36-26(39)24-16-21(46-27-23-9-7-6-8-19(23)12-14-34-27)18-38(24)28(40)25(31(2,3)4)35-30(42)45-15-13-33/h5-9,12,14,20-22,24-25H,1,10-11,13,15-18H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)
• InChIKey: RSVOTHOIGBMINF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	2.36
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 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 23595232) is 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccccc23)CN1C(=O)C(NC(=O)OCCF)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RSVOTHOIGBMINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O8S/c1-5-20-17-32(20,29(41)37-47(43,44)22-10-11-22)36-26(39)24-16-21(46-27-23-9-7-6-8-19(23)12-14-34-27)18-38(24)28(40)25(31(2,3)4)35-30(42)45-15-13-33/h5-9,12,14,20-22,24-25H,1,10-11,13,15-18H2,2-4H3,(H,35,42)(H,36,39)(H,37,41).

What are the key properties of 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 673.76 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23595232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).