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

C20H30N8O5 — CID 18495844

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

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18495844) has the molecular formula C20H30N8O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
• PubChem CID: 18495844
• Molecular Formula: C20H30N8O5
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.23
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C20H30N8O5/c1-10(2)16(20(32)33)28-17(29)11(3)26-19(31)15(5-13-7-23-9-25-13)27-18(30)14(21)4-12-6-22-8-24-12/h6-11,14-16H,4-5,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,31)(H,27,30)(H,28,29)(H,32,33)
• InChIKey: FQHFRMLWPUCRMN-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 207.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18495844) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid.

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

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

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

The InChIKey is FQHFRMLWPUCRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O5/c1-10(2)16(20(32)33)28-17(29)11(3)26-19(31)15(5-13-7-23-9-25-13)27-18(30)14(21)4-12-6-22-8-24-12/h6-11,14-16H,4-5,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,31)(H,27,30)(H,28,29)(H,32,33).

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

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 462.51 g/mol, XLogP of -1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).