N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C23H28N4O4 — CID 123312848

About N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 123312848) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 123312848
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C)C(C(C)=O)c1ccc(CNC(=O)C2CCCN2C(=O)Cc2cc(C)no2)cc1
• InChI: InChI=1S/C23H28N4O4/c1-14-11-19(31-26-14)12-21(29)27-10-4-5-20(27)23(30)25-13-17-6-8-18(9-7-17)22(15(2)24)16(3)28/h6-9,11,20,22,24H,4-5,10,12-13H2,1-3H3,(H,25,30)/b24-15+
• InChIKey: VGZKKWHVMZRART-BUVRLJJBSA-N
• XLogP: 2.55
• TPSA: 116.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 123312848) is N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\C)C(C(C)=O)c1ccc(CNC(=O)C2CCCN2C(=O)Cc2cc(C)no2)cc1.

What is the InChIKey of N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VGZKKWHVMZRART-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-11-19(31-26-14)12-21(29)27-10-4-5-20(27)23(30)25-13-17-6-8-18(9-7-17)22(15(2)24)16(3)28/h6-9,11,20,22,24H,4-5,10,12-13H2,1-3H3,(H,25,30)/b24-15+.

What are the key properties of N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-imino-4-oxopentan-3-yl)phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123312848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).