tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate

C40H52N4O8S2 — CID 161475414

About tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 161475414) has the molecular formula C40H52N4O8S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 161475414
• Molecular Formula: C40H52N4O8S2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.32
• IUPAC Name: tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C1(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H52N4O8S2/c1-12-24-18-40(24,35(46)43-54(48,49)39(10)15-16-39)19-28(45)33-38(8,9)31(20-44(33)36(47)52-37(5,6)7)51-30-17-26(34-42-27(21-53-34)22(2)3)41-32-23(4)29(50-11)14-13-25(30)32/h12-14,17,21-22,24,31,33H,1,15-16,18-20H2,2-11H3,(H,43,46)/t24-,31+,33-,40-/m1/s1
• InChIKey: ISBPYVBWVHBQAV-CAUJXYPYSA-N
• XLogP: 7.34
• TPSA: 154.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate (CID 161475414) is tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C1(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate?

The InChIKey is ISBPYVBWVHBQAV-CAUJXYPYSA-N. The full InChI is InChI=1S/C40H52N4O8S2/c1-12-24-18-40(24,35(46)43-54(48,49)39(10)15-16-39)19-28(45)33-38(8,9)31(20-44(33)36(47)52-37(5,6)7)51-30-17-26(34-42-27(21-53-34)22(2)3)41-32-23(4)29(50-11)14-13-25(30)32/h12-14,17,21-22,24,31,33H,1,15-16,18-20H2,2-11H3,(H,43,46)/t24-,31+,33-,40-/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 781.01 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 161475414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).