trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C44H53FN4O8S — CID 161047901

About trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 161047901) has the molecular formula C44H53FN4O8S and a molecular weight of 816.99 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 161047901
• Molecular Formula: C44H53FN4O8S
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.36
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H53FN4O8S/c1-6-28-23-44(28,42(53)47-58(54,55)32-15-16-32)24-38(50)37-20-31(26-49(37)41(52)34(43(2,3)4)21-40(51)48-18-10-13-29(45)25-48)57-39-22-35(27-11-8-7-9-12-27)46-36-19-30(56-5)14-17-33(36)39/h6-9,11-12,14,17,19,22,28-29,31-32,34,37H,1,10,13,15-16,18,20-21,23-26H2,2-5H3,(H,47,53)/t28-,29?,31-,34-,37+,44-/m1/s1
• InChIKey: UBSYBTSGOLKRNI-FPHKOEDSSA-N
• XLogP: 6.03
• TPSA: 152.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 161047901) is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCC(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is UBSYBTSGOLKRNI-FPHKOEDSSA-N. The full InChI is InChI=1S/C44H53FN4O8S/c1-6-28-23-44(28,42(53)47-58(54,55)32-15-16-32)24-38(50)37-20-31(26-49(37)41(52)34(43(2,3)4)21-40(51)48-18-10-13-29(45)25-48)57-39-22-35(27-11-8-7-9-12-27)46-36-19-30(56-5)14-17-33(36)39/h6-9,11-12,14,17,19,22,28-29,31-32,34,37H,1,10,13,15-16,18,20-21,23-26H2,2-5H3,(H,47,53)/t28-,29?,31-,34-,37+,44-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 816.99 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161047901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).