methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate

C27H28N4O6 — CID 68832101

About methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate

methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate (PubChem CID 68832101) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate
• PubChem CID: 68832101
• Molecular Formula: C27H28N4O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate
• SMILES: COC(=O)C(=Cc1ccc(C#N)cc1OCCNC(=O)c1ccc(C(=O)N2CCCC2)cc1)CC(N)=O
• InChI: InChI=1S/C27H28N4O6/c1-36-27(35)22(16-24(29)32)15-21-5-4-18(17-28)14-23(21)37-13-10-30-25(33)19-6-8-20(9-7-19)26(34)31-11-2-3-12-31/h4-9,14-15H,2-3,10-13,16H2,1H3,(H2,29,32)(H,30,33)
• InChIKey: ATFDPGOEDYJXIC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 151.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?

The IUPAC name of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate (CID 68832101) is methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate.

What is the SMILES notation for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?

The canonical SMILES for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate is COC(=O)C(=Cc1ccc(C#N)cc1OCCNC(=O)c1ccc(C(=O)N2CCCC2)cc1)CC(N)=O.

What is the InChIKey of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?

The InChIKey is ATFDPGOEDYJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-36-27(35)22(16-24(29)32)15-21-5-4-18(17-28)14-23(21)37-13-10-30-25(33)19-6-8-20(9-7-19)26(34)31-11-2-3-12-31/h4-9,14-15H,2-3,10-13,16H2,1H3,(H2,29,32)(H,30,33).

What are the key properties of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?

methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate has a molecular weight of 504.54 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate is sourced from PubChem (CID 68832101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).