[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate

C32H38N2O6 — CID 77389618

About [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate

[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate (PubChem CID 77389618) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
• PubChem CID: 77389618
• Molecular Formula: C32H38N2O6
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.27
• IUPAC Name: [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)Oc1ccc(C=CC(=O)C2CCCC(=Cc3ccc(OC(=O)C(N)C(C)C)cc3)C2=O)cc1
• InChI: InChI=1S/C32H38N2O6/c1-19(2)28(33)31(37)39-24-13-8-21(9-14-24)12-17-27(35)26-7-5-6-23(30(26)36)18-22-10-15-25(16-11-22)40-32(38)29(34)20(3)4/h8-20,26,28-29H,5-7,33-34H2,1-4H3
• InChIKey: FFRWDGFIJINQQV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?

The IUPAC name of [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate (CID 77389618) is [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1ccc(C=CC(=O)C2CCCC(=Cc3ccc(OC(=O)C(N)C(C)C)cc3)C2=O)cc1.

What is the InChIKey of [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?

The InChIKey is FFRWDGFIJINQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-19(2)28(33)31(37)39-24-13-8-21(9-14-24)12-17-27(35)26-7-5-6-23(30(26)36)18-22-10-15-25(16-11-22)40-32(38)29(34)20(3)4/h8-20,26,28-29H,5-7,33-34H2,1-4H3.

What are the key properties of [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?

[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate has a molecular weight of 546.66 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 77389618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).