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

C44H55N5O9S — CID 20773709

About tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773709) has the molecular formula C44H55N5O9S and a molecular weight of 830.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20773709
• Molecular Formula: C44H55N5O9S
• Molecular Weight: 830.02 g/mol
• Exact Mass: 829.37
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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(C(=C)C)CC1
• InChI: InChI=1S/C44H55N5O9S/c1-11-28-24-44(28,39(52)48-59(54,55)43(19-20-43)26(2)3)47-37(50)34-22-30(25-49(34)38(51)36(41(4,5)6)46-40(53)58-42(7,8)9)57-35-23-32(27-15-13-12-14-16-27)45-33-21-29(56-10)17-18-31(33)35/h11-18,21,23,28,30,34,36H,1-2,19-20,22,24-25H2,3-10H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: ZEJFPMQBEPKXKM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
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 tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773709) is tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)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(C(=C)C)CC1.

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

The InChIKey is ZEJFPMQBEPKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O9S/c1-11-28-24-44(28,39(52)48-59(54,55)43(19-20-43)26(2)3)47-37(50)34-22-30(25-49(34)38(51)36(41(4,5)6)46-40(53)58-42(7,8)9)57-35-23-32(27-15-13-12-14-16-27)45-33-21-29(56-10)17-18-31(33)35/h11-18,21,23,28,30,34,36H,1-2,19-20,22,24-25H2,3-10H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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-prop-1-en-2-ylcyclopropyl)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 830.02 g/mol, XLogP of 5.81, 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-prop-1-en-2-ylcyclopropyl)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 20773709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).