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

C20H28N8O5 — CID 18498223

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

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18498223) has the molecular formula C20H28N8O5 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18498223
• Molecular Formula: C20H28N8O5
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H28N8O5/c1-11(17(29)27-15(20(32)33)6-13-8-23-10-25-13)26-18(30)16-3-2-4-28(16)19(31)14(21)5-12-7-22-9-24-12/h7-11,14-16H,2-6,21H2,1H3,(H,22,24)(H,23,25)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: YBVDHKKENFXSKS-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 199.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18498223) is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is YBVDHKKENFXSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O5/c1-11(17(29)27-15(20(32)33)6-13-8-23-10-25-13)26-18(30)16-3-2-4-28(16)19(31)14(21)5-12-7-22-9-24-12/h7-11,14-16H,2-6,21H2,1H3,(H,22,24)(H,23,25)(H,26,30)(H,27,29)(H,32,33).

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

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 460.50 g/mol, XLogP of -1.69, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18498223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).