(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide

C38H50N6O6S — CID 25166473

About (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 25166473) has the molecular formula C38H50N6O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 25166473
• Molecular Formula: C38H50N6O6S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cccc(c34)C2)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H50N6O6S/c1-5-26-19-38(26,35(47)42-51(49,50)29-16-17-29)41-33(45)30-18-28(43-20-24-12-8-10-23-11-9-13-25(21-43)31(23)24)22-44(30)34(46)32(37(2,3)4)40-36(48)39-27-14-6-7-15-27/h5,8-13,26-30,32H,1,6-7,14-22H2,2-4H3,(H,41,45)(H,42,47)(H2,39,40,48)/t26-,28-,30+,32-,38-/m1/s1
• InChIKey: YHIUWNPPWAMLDH-ZUUWDLKMSA-N
• XLogP: 3.45
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide (CID 25166473) is (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cccc(c34)C2)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is YHIUWNPPWAMLDH-ZUUWDLKMSA-N. The full InChI is InChI=1S/C38H50N6O6S/c1-5-26-19-38(26,35(47)42-51(49,50)29-16-17-29)41-33(45)30-18-28(43-20-24-12-8-10-23-11-9-13-25(21-43)31(23)24)22-44(30)34(46)32(37(2,3)4)40-36(48)39-27-14-6-7-15-27/h5,8-13,26-30,32H,1,6-7,14-22H2,2-4H3,(H,41,45)(H,42,47)(H2,39,40,48)/t26-,28-,30+,32-,38-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 718.92 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25166473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).