tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate

C62H72N6O16S2 — CID 162081715

About tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate (PubChem CID 162081715) has the molecular formula C62H72N6O16S2 and a molecular weight of 1221.42 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate
• PubChem CID: 162081715
• Molecular Formula: C62H72N6O16S2
• Molecular Weight: 1221.42 g/mol
• Exact Mass: 1220.44
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c2ccc2ccoc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCO4)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
• InChI: InChI=1S/C31H37N3O8S.C31H35N3O8S/c2*1-5-19-15-31(19,25(35)17-43(38,39)21-7-8-21)33-27(36)24-14-20(16-34(24)29(37)42-30(2,3)4)41-28-23-9-6-18-11-13-40-26(18)22(23)10-12-32-28/h5-6,9-10,12,19-21,24H,1,7-8,11,13-17H2,2-4H3,(H,33,36);5-6,9-13,19-21,24H,1,7-8,14-17H2,2-4H3,(H,33,36)/t2*19-,20-,24+,31-/m11/s1
• InChIKey: ZCKVSBKIUUZGHW-STBJQZFBSA-N
• XLogP: 7.08
• TPSA: 286.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.42
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate (CID 162081715) is tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c2ccc2ccoc23)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c4c(ccc23)CCO4)CN1C(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate?

The InChIKey is ZCKVSBKIUUZGHW-STBJQZFBSA-N. The full InChI is InChI=1S/C31H37N3O8S.C31H35N3O8S/c2*1-5-19-15-31(19,25(35)17-43(38,39)21-7-8-21)33-27(36)24-14-20(16-34(24)29(37)42-30(2,3)4)41-28-23-9-6-18-11-13-40-26(18)22(23)10-12-32-28/h5-6,9-10,12,19-21,24H,1,7-8,11,13-17H2,2-4H3,(H,33,36);5-6,9-13,19-21,24H,1,7-8,14-17H2,2-4H3,(H,33,36)/t2*19-,20-,24+,31-/m11/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate has a molecular weight of 1221.42 g/mol, XLogP of 7.08, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-furo[2,3-f]isoquinolin-6-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162081715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).