(2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C43H52N6O8S — CID 59450750

About (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450750) has the molecular formula C43H52N6O8S and a molecular weight of 812.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 59450750
• Molecular Formula: C43H52N6O8S
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CC2CCC1C2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H52N6O8S/c1-6-26-22-43(26,41(53)47-58(54,55)30-13-14-30)46-39(51)36-19-29(24-49(36)40(52)32(42(2,3)4)20-38(50)48-23-25-10-11-27(48)17-25)57-37-21-35(33-9-7-8-16-44-33)45-34-18-28(56-5)12-15-31(34)37/h6-9,12,15-16,18,21,25-27,29-30,32,36H,1,10-11,13-14,17,19-20,22-24H2,2-5H3,(H,46,51)(H,47,53)/t25?,26-,27?,29-,32-,36+,43-/m1/s1
• InChIKey: BZVJSRGIQVUQHQ-FDECNMAPSA-N
• XLogP: 4.39
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450750) is (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CC2CCC1C2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is BZVJSRGIQVUQHQ-FDECNMAPSA-N. The full InChI is InChI=1S/C43H52N6O8S/c1-6-26-22-43(26,41(53)47-58(54,55)30-13-14-30)46-39(51)36-19-29(24-49(36)40(52)32(42(2,3)4)20-38(50)48-23-25-10-11-27(48)17-25)57-37-21-35(33-9-7-8-16-44-33)45-34-18-28(56-5)12-15-31(34)37/h6-9,12,15-16,18,21,25-27,29-30,32,36H,1,10-11,13-14,17,19-20,22-24H2,2-5H3,(H,46,51)(H,47,53)/t25?,26-,27?,29-,32-,36+,43-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 812.99 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).