2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H30N8O5 — CID 18496371

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18496371) 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-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18496371
• 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-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H30N8O5/c1-3-11(2)17(28-18(30)14(21)4-12-6-22-9-25-12)19(31)24-8-16(29)27-15(20(32)33)5-13-7-23-10-26-13/h6-7,9-11,14-15,17H,3-5,8,21H2,1-2H3,(H,22,25)(H,23,26)(H,24,31)(H,27,29)(H,28,30)(H,32,33)
• InChIKey: PXORJEPTDHEZCN-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 207.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• 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-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18496371) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

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

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 462.51 g/mol, XLogP of -1.54, 13 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-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18496371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).