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

C50H55N5O9S — CID 20769349

About tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)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-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20769349) has the molecular formula C50H55N5O9S and a molecular weight of 902.08 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)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-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20769349
• Molecular Formula: C50H55N5O9S
• Molecular Weight: 902.08 g/mol
• Exact Mass: 901.37
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C50H55N5O9S/c1-9-34-29-50(34,46(58)54-65(60,61)37-23-20-32(21-24-37)31-16-12-10-13-17-31)53-44(56)41-27-36(30-55(41)45(57)43(48(2,3)4)52-47(59)64-49(5,6)7)63-42-28-39(33-18-14-11-15-19-33)51-40-26-35(62-8)22-25-38(40)42/h9-26,28,34,36,41,43H,1,27,29-30H2,2-8H3,(H,52,59)(H,53,56)(H,54,58)
• InChIKey: FTUHJXXRVHSZJO-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.08
LogP ≤ 5	7.43
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-[(4-phenylphenyl)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-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20769349) is tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)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-[(4-phenylphenyl)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-[(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is FTUHJXXRVHSZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N5O9S/c1-9-34-29-50(34,46(58)54-65(60,61)37-23-20-32(21-24-37)31-16-12-10-13-17-31)53-44(56)41-27-36(30-55(41)45(57)43(48(2,3)4)52-47(59)64-49(5,6)7)63-42-28-39(33-18-14-11-15-19-33)51-40-26-35(62-8)22-25-38(40)42/h9-26,28,34,36,41,43H,1,27,29-30H2,2-8H3,(H,52,59)(H,53,56)(H,54,58).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)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-[(4-phenylphenyl)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 902.08 g/mol, XLogP of 7.43, 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-[(4-phenylphenyl)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 20769349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).