2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid

C22H35N7O8 — CID 70963227

About 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid

2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid (PubChem CID 70963227) has the molecular formula C22H35N7O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid
• PubChem CID: 70963227
• Molecular Formula: C22H35N7O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid
• SMILES: Cc1cn(C(C)OC(COC(=O)CCC(NC(=O)C(N)CC(C)C)C(=O)O)C(C)N=[N+]=[N-])c(=O)[nH]c1=O
• InChI: InChI=1S/C22H35N7O8/c1-11(2)8-15(23)20(32)25-16(21(33)34)6-7-18(30)36-10-17(13(4)27-28-24)37-14(5)29-9-12(3)19(31)26-22(29)35/h9,11,13-17H,6-8,10,23H2,1-5H3,(H,25,32)(H,33,34)(H,26,31,35)
• InChIKey: WSAYJUVGYKBOFW-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 231.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid?

The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid (CID 70963227) is 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid is Cc1cn(C(C)OC(COC(=O)CCC(NC(=O)C(N)CC(C)C)C(=O)O)C(C)N=[N+]=[N-])c(=O)[nH]c1=O.

What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid?

The InChIKey is WSAYJUVGYKBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O8/c1-11(2)8-15(23)20(32)25-16(21(33)34)6-7-18(30)36-10-17(13(4)27-28-24)37-14(5)29-9-12(3)19(31)26-22(29)35/h9,11,13-17H,6-8,10,23H2,1-5H3,(H,25,32)(H,33,34)(H,26,31,35).

What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid?

2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid has a molecular weight of 525.56 g/mol, XLogP of 0.71, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid is sourced from PubChem (CID 70963227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).