tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H59N5O9SSi — CID 20773744

About tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773744) has the molecular formula C44H59N5O9SSi and a molecular weight of 862.13 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20773744
• Molecular Formula: C44H59N5O9SSi
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.38
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1([Si](C)(C)C)CC1
• InChI: InChI=1S/C44H59N5O9SSi/c1-12-28-25-44(28,39(52)48-59(54,55)43(20-21-43)60(9,10)11)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-35-24-32(27-16-14-13-15-17-27)45-33-22-29(56-8)18-19-31(33)35/h12-19,22,24,28,30,34,36H,1,20-21,23,25-26H2,2-11H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: NUNJJYHDPXECCI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773744) is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1([Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NUNJJYHDPXECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N5O9SSi/c1-12-28-25-44(28,39(52)48-59(54,55)43(20-21-43)60(9,10)11)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-35-24-32(27-16-14-13-15-17-27)45-33-22-29(56-8)18-19-31(33)35/h12-19,22,24,28,30,34,36H,1,20-21,23,25-26H2,2-11H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 862.13 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20773744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).