5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C26H35N7O5 — CID 142038951

About 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 142038951) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
• PubChem CID: 142038951
• Molecular Formula: C26H35N7O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.27
• IUPAC Name: 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
• SMILES: [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(CC)Cc2ccccc2)c1=O)\C(C)=N\[H]
• InChI: InChI=1S/C26H35N7O5/c1-4-21(33-12-11-29-24(26(33)38)30-14-19(28)17(3)27)25(37)31-20(13-23(35)36)22(34)16-32(5-2)15-18-9-7-6-8-10-18/h6-12,20-21,27-28H,4-5,13-16H2,1-3H3,(H,29,30)(H,31,37)(H,35,36)/b27-17+,28-19-
• InChIKey: XBMHAXNEWAGBKW-JQTBANOFSA-N
• XLogP: 1.72
• TPSA: 181.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?

The IUPAC name of 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 142038951) is 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?

The canonical SMILES for 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(CC)Cc2ccccc2)c1=O)\C(C)=N\[H].

What is the InChIKey of 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?

The InChIKey is XBMHAXNEWAGBKW-JQTBANOFSA-N. The full InChI is InChI=1S/C26H35N7O5/c1-4-21(33-12-11-29-24(26(33)38)30-14-19(28)17(3)27)25(37)31-20(13-23(35)36)22(34)16-32(5-2)15-18-9-7-6-8-10-18/h6-12,20-21,27-28H,4-5,13-16H2,1-3H3,(H,29,30)(H,31,37)(H,35,36)/b27-17+,28-19-.

What are the key properties of 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?

5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 525.61 g/mol, XLogP of 1.72, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 142038951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).