3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid

C25H35N7O5 — CID 142039090

About 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid

3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid (PubChem CID 142039090) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid
• PubChem CID: 142039090
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid
• SMILES: [H]/N=C(CNc1nccn(C(CC)C(O)NC(CC(=O)O)C(=O)CNC(C)c2ccccc2)c1=O)\C(C)=N\[H]
• InChI: InChI=1S/C25H35N7O5/c1-4-20(32-11-10-28-23(25(32)37)30-13-18(27)15(2)26)24(36)31-19(12-22(34)35)21(33)14-29-16(3)17-8-6-5-7-9-17/h5-11,16,19-20,24,26-27,29,31,36H,4,12-14H2,1-3H3,(H,28,30)(H,34,35)/b26-15+,27-18-
• InChIKey: PHWUSIGMPKYRON-CIUWNPIFSA-N
• XLogP: 1.34
• TPSA: 193.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?

The IUPAC name of 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid (CID 142039090) is 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid.

What is the SMILES notation for 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?

The canonical SMILES for 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(O)NC(CC(=O)O)C(=O)CNC(C)c2ccccc2)c1=O)\C(C)=N\[H].

What is the InChIKey of 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?

The InChIKey is PHWUSIGMPKYRON-CIUWNPIFSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-4-20(32-11-10-28-23(25(32)37)30-13-18(27)15(2)26)24(36)31-19(12-22(34)35)21(33)14-29-16(3)17-8-6-5-7-9-17/h5-11,16,19-20,24,26-27,29,31,36H,4,12-14H2,1-3H3,(H,28,30)(H,34,35)/b26-15+,27-18-.

What are the key properties of 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?

3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid has a molecular weight of 513.60 g/mol, XLogP of 1.34, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid is sourced from PubChem (CID 142039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).