5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C25H31N7O6 — CID 22969808

About 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 22969808) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
• PubChem CID: 22969808
• Molecular Formula: C25H31N7O6
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.23
• IUPAC Name: 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
• SMILES: CCC(C(=O)NC(CC(=O)O)C(=O)CN(C)Cc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
• InChI: InChI=1S/C25H31N7O6/c1-4-20(32-11-10-26-23(25(32)37)27-13-19-16(2)29-38-30-19)24(36)28-18(12-22(34)35)21(33)15-31(3)14-17-8-6-5-7-9-17/h5-11,18,20H,4,12-15H2,1-3H3,(H,26,27)(H,28,36)(H,34,35)
• InChIKey: BGFVGLXECZYAPZ-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 172.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 22969808) is 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

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

The canonical SMILES for 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CN(C)Cc1ccccc1)n1ccnc(NCc2nonc2C)c1=O.

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

The InChIKey is BGFVGLXECZYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-4-20(32-11-10-26-23(25(32)37)27-13-19-16(2)29-38-30-19)24(36)28-18(12-22(34)35)21(33)15-31(3)14-17-8-6-5-7-9-17/h5-11,18,20H,4,12-15H2,1-3H3,(H,26,27)(H,28,36)(H,34,35).

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

5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 525.57 g/mol, XLogP of 1.16, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22969808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).