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

C41H48F2N6O8S — CID 59450776

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450776) has the molecular formula C41H48F2N6O8S and a molecular weight of 822.93 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 59450776
• Molecular Formula: C41H48F2N6O8S
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.32
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-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)N1CCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H48F2N6O8S/c1-6-24-21-41(24,38(53)47-58(54,55)27-11-12-27)46-36(51)33-18-26(22-49(33)37(52)29(39(2,3)4)19-35(50)48-16-14-40(42,43)23-48)57-34-20-32(30-9-7-8-15-44-30)45-31-17-25(56-5)10-13-28(31)34/h6-10,13,15,17,20,24,26-27,29,33H,1,11-12,14,16,18-19,21-23H2,2-5H3,(H,46,51)(H,47,53)/t24-,26-,29-,33+,41-/m1/s1
• InChIKey: ZMLWBXKOJBIRRO-ZKAOEBTQSA-N
• XLogP: 4.24
• 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	822.93
LogP ≤ 5	4.24
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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450776) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-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)N1CCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is ZMLWBXKOJBIRRO-ZKAOEBTQSA-N. The full InChI is InChI=1S/C41H48F2N6O8S/c1-6-24-21-41(24,38(53)47-58(54,55)27-11-12-27)46-36(51)33-18-26(22-49(33)37(52)29(39(2,3)4)19-35(50)48-16-14-40(42,43)23-48)57-34-20-32(30-9-7-8-15-44-30)45-31-17-25(56-5)10-13-28(31)34/h6-10,13,15,17,20,24,26-27,29,33H,1,11-12,14,16,18-19,21-23H2,2-5H3,(H,46,51)(H,47,53)/t24-,26-,29-,33+,41-/m1/s1.

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 822.93 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).