2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H55N5O10S — CID 20773604

About 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773604) has the molecular formula C47H55N5O10S and a molecular weight of 882.05 g/mol. Its IUPAC name is 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20773604
• Molecular Formula: C47H55N5O10S
• Molecular Weight: 882.05 g/mol
• Exact Mass: 881.37
• IUPAC Name: 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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)OCCOC)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
• InChI: InChI=1S/C47H55N5O10S/c1-7-32-28-47(32,43(55)51-63(57,58)46(20-21-46)27-30-14-10-8-11-15-30)50-41(53)38-25-34(29-52(38)42(54)40(45(2,3)4)49-44(56)61-23-22-59-5)62-39-26-36(31-16-12-9-13-17-31)48-37-24-33(60-6)18-19-35(37)39/h7-19,24,26,32,34,38,40H,1,20-23,25,27-29H2,2-6H3,(H,49,56)(H,50,53)(H,51,55)
• InChIKey: TZFLGTALURPODB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773604) is 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]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)OCCOC)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.

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

The InChIKey is TZFLGTALURPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N5O10S/c1-7-32-28-47(32,43(55)51-63(57,58)46(20-21-46)27-30-14-10-8-11-15-30)50-41(53)38-25-34(29-52(38)42(54)40(45(2,3)4)49-44(56)61-23-22-59-5)62-39-26-36(31-16-12-9-13-17-31)48-37-24-33(60-6)18-19-35(37)39/h7-19,24,26,32,34,38,40H,1,20-23,25,27-29H2,2-6H3,(H,49,56)(H,50,53)(H,51,55).

What are the key properties of 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 882.05 g/mol, XLogP of 5.33, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[1-[2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20773604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).