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

C20H32N6O7 — CID 18492739

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18492739) has the molecular formula C20H32N6O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18492739
• Molecular Formula: C20H32N6O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H32N6O7/c1-4-10(2)16(20(32)33)26-19(31)14(5-6-15(27)28)25-17(29)11(3)24-18(30)13(21)7-12-8-22-9-23-12/h8-11,13-14,16H,4-7,21H2,1-3H3,(H,22,23)(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: ILQQLELBIQDLMA-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 216.60 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	468.51
LogP ≤ 5	-1.25
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]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18492739) is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is ILQQLELBIQDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O7/c1-4-10(2)16(20(32)33)26-19(31)14(5-6-15(27)28)25-17(29)11(3)24-18(30)13(21)7-12-8-22-9-23-12/h8-11,13-14,16H,4-7,21H2,1-3H3,(H,22,23)(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33).

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 468.51 g/mol, XLogP of -1.25, 14 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]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18492739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).