(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide

C35H43N5O9S — CID 89139157

About (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 89139157) has the molecular formula C35H43N5O9S and a molecular weight of 709.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide
• PubChem CID: 89139157
• Molecular Formula: C35H43N5O9S
• Molecular Weight: 709.82 g/mol
• Exact Mass: 709.28
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2coc3ccccc3c2=O)CN1C(=O)[C@@H](NC(=O)CC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H43N5O9S/c1-5-20-16-35(20,33(46)39-50(47,48)22-12-13-22)38-31(44)25-15-21(36-30(43)24-18-49-26-9-7-6-8-23(26)28(24)42)17-40(25)32(45)29(34(2,3)4)37-27(41)14-19-10-11-19/h5-9,18-22,25,29H,1,10-17H2,2-4H3,(H,36,43)(H,37,41)(H,38,44)(H,39,46)/t20-,21+,25-,29+,35+/m0/s1
• InChIKey: DLIFGVYYCWWNSX-JSHLUDHRSA-N
• XLogP: 1.49
• TPSA: 201.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.82
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
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 (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide (CID 89139157) is (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NC(=O)c2coc3ccccc3c2=O)CN1C(=O)[C@@H](NC(=O)CC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide?

The InChIKey is DLIFGVYYCWWNSX-JSHLUDHRSA-N. The full InChI is InChI=1S/C35H43N5O9S/c1-5-20-16-35(20,33(46)39-50(47,48)22-12-13-22)38-31(44)25-15-21(36-30(43)24-18-49-26-9-7-6-8-23(26)28(24)42)17-40(25)32(45)29(34(2,3)4)37-27(41)14-19-10-11-19/h5-9,18-22,25,29H,1,10-17H2,2-4H3,(H,36,43)(H,37,41)(H,38,44)(H,39,46)/t20-,21+,25-,29+,35+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 709.82 g/mol, XLogP of 1.49, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(4-oxochromene-3-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).