(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

C33H39N3O7S — CID 58558880

About (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 58558880) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58558880
• Molecular Formula: C33H39N3O7S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.25
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c2ccc2ccoc23)CN1C(=O)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H39N3O7S/c1-6-21-16-33(21,27(37)18-44(40,41)23-8-9-23)35-29(38)26-15-22(17-36(26)31(39)19(2)32(3,4)5)43-30-25-10-7-20-12-14-42-28(20)24(25)11-13-34-30/h6-7,10-14,19,21-23,26H,1,8-9,15-18H2,2-5H3,(H,35,38)/t19-,21-,22-,26+,33-/m1/s1
• InChIKey: YNCFUXRENKYPMV-INZPVISWSA-N
• XLogP: 4.22
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (CID 58558880) is (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c2ccc2ccoc23)CN1C(=O)[C@@H](C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YNCFUXRENKYPMV-INZPVISWSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-6-21-16-33(21,27(37)18-44(40,41)23-8-9-23)35-29(38)26-15-22(17-36(26)31(39)19(2)32(3,4)5)43-30-25-10-7-20-12-14-42-28(20)24(25)11-13-34-30/h6-7,10-14,19,21-23,26H,1,8-9,15-18H2,2-5H3,(H,35,38)/t19-,21-,22-,26+,33-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 621.76 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58558880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).