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

C18H30N6O6 — CID 18498615

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

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18498615) has the molecular formula C18H30N6O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 18498615
• Molecular Formula: C18H30N6O6
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.22
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H30N6O6/c1-4-9(2)14(18(29)30)24-15(26)10(3)22-17(28)13(7-25)23-16(27)12(19)5-11-6-20-8-21-11/h6,8-10,12-14,25H,4-5,7,19H2,1-3H3,(H,20,21)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
• InChIKey: HWLZPHYRLONGGN-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	-2.12
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-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18498615) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(CO)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]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The InChIKey is HWLZPHYRLONGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O6/c1-4-9(2)14(18(29)30)24-15(26)10(3)22-17(28)13(7-25)23-16(27)12(19)5-11-6-20-8-21-11/h6,8-10,12-14,25H,4-5,7,19H2,1-3H3,(H,20,21)(H,22,28)(H,23,27)(H,24,26)(H,29,30).

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

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 426.47 g/mol, XLogP of -2.12, 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-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18498615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).