tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

C28H34N4O8S — CID 23595741

About tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 23595741) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
• PubChem CID: 23595741
• Molecular Formula: C28H34N4O8S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.21
• IUPAC Name: tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2nccc3c(O)cccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C28H34N4O8S/c1-5-16-14-28(16,25(35)31-41(37,38)18-9-10-18)30-23(34)21-13-17(15-32(21)26(36)40-27(2,3)4)39-24-20-7-6-8-22(33)19(20)11-12-29-24/h5-8,11-12,16-18,21,33H,1,9-10,13-15H2,2-4H3,(H,30,34)(H,31,35)
• InChIKey: ACWYYDKKIWEIRH-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.37
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 tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate (CID 23595741) is tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)C1CC(Oc2nccc3c(O)cccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?

The InChIKey is ACWYYDKKIWEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-5-16-14-28(16,25(35)31-41(37,38)18-9-10-18)30-23(34)21-13-17(15-32(21)26(36)40-27(2,3)4)39-24-20-7-6-8-22(33)19(20)11-12-29-24/h5-8,11-12,16-18,21,33H,1,9-10,13-15H2,2-4H3,(H,30,34)(H,31,35).

What are the key properties of tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate?

tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 23595741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).