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

C44H57N5O10S — CID 20773681

About tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773681) has the molecular formula C44H57N5O10S and a molecular weight of 848.03 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20773681
• Molecular Formula: C44H57N5O10S
• Molecular Weight: 848.03 g/mol
• Exact Mass: 847.38
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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(CCOC)CC1
• InChI: InChI=1S/C44H57N5O10S/c1-10-28-25-44(28,39(52)48-60(54,55)43(18-19-43)20-21-56-8)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)59-42(5,6)7)58-35-24-32(27-14-12-11-13-15-27)45-33-22-29(57-9)16-17-31(33)35/h10-17,22,24,28,30,34,36H,1,18-21,23,25-26H2,2-9H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: PDFMRXWXYLERHG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
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 N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773681) is tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]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(CCOC)CC1.

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

The InChIKey is PDFMRXWXYLERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O10S/c1-10-28-25-44(28,39(52)48-60(54,55)43(18-19-43)20-21-56-8)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)59-42(5,6)7)58-35-24-32(27-14-12-11-13-15-27)45-33-22-29(57-9)16-17-31(33)35/h10-17,22,24,28,30,34,36H,1,18-21,23,25-26H2,2-9H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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-(2-methoxyethyl)cyclopropyl]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 848.03 g/mol, XLogP of 5.27, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]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 20773681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).