5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid

C20H33N7O6 — CID 18496629

About 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid

5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 18496629) has the molecular formula C20H33N7O6 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 18496629
• Molecular Formula: C20H33N7O6
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.25
• IUPAC Name: 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H33N7O6/c1-10(2)6-15(27-18(30)13(21)7-12-8-23-9-24-12)19(31)25-11(3)17(29)26-14(20(32)33)4-5-16(22)28/h8-11,13-15H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,29)(H,27,30)(H,32,33)
• InChIKey: DKXQKRQQASBPKB-UHFFFAOYSA-N
• XLogP: -1.85
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid (CID 18496629) is 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The InChIKey is DKXQKRQQASBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6/c1-10(2)6-15(27-18(30)13(21)7-12-8-23-9-24-12)19(31)25-11(3)17(29)26-14(20(32)33)4-5-16(22)28/h8-11,13-15H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,29)(H,27,30)(H,32,33).

What are the key properties of 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 467.53 g/mol, XLogP of -1.85, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 18496629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).