tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

C48H57N5O11S — CID 87439694

About tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 87439694) has the molecular formula C48H57N5O11S and a molecular weight of 912.07 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
• PubChem CID: 87439694
• Molecular Formula: C48H57N5O11S
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.38
• IUPAC Name: tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC
• InChI: InChI=1S/C48H57N5O11S/c1-7-32-29-48(32,45(57)52-65(59,60)41-21-17-16-20-36(41)50-42(54)22-14-9-8-10-15-23-43(55)62-6)51-44(56)39-27-34(30-53(39)46(58)64-47(2,3)4)63-40-28-37(31-18-12-11-13-19-31)49-38-26-33(61-5)24-25-35(38)40/h7,11-13,16-21,24-26,28,32,34,39H,1,8-10,14-15,22-23,27,29-30H2,2-6H3,(H,50,54)(H,51,56)(H,52,57)/t32?,34-,39+,48?/m1/s1
• InChIKey: IVIQBZUPVNTLRY-KLSYSDLKSA-N
• XLogP: 7.08
• TPSA: 208.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (CID 87439694) is tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC.

What is the InChIKey of tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?

The InChIKey is IVIQBZUPVNTLRY-KLSYSDLKSA-N. The full InChI is InChI=1S/C48H57N5O11S/c1-7-32-29-48(32,45(57)52-65(59,60)41-21-17-16-20-36(41)50-42(54)22-14-9-8-10-15-23-43(55)62-6)51-44(56)39-27-34(30-53(39)46(58)64-47(2,3)4)63-40-28-37(31-18-12-11-13-19-31)49-38-26-33(61-5)24-25-35(38)40/h7,11-13,16-21,24-26,28,32,34,39H,1,8-10,14-15,22-23,27,29-30H2,2-6H3,(H,50,54)(H,51,56)(H,52,57)/t32?,34-,39+,48?/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 912.07 g/mol, XLogP of 7.08, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 87439694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).