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

C17H28N6O5 — CID 18487896

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

2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18487896) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18487896
• Molecular Formula: C17H28N6O5
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.21
• IUPAC Name: 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C17H28N6O5/c1-9(2)4-13(17(27)28)23-15(25)10(3)21-16(26)12(22-14(24)6-18)5-11-7-19-8-20-11/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,26)(H,22,24)(H,23,25)(H,27,28)
• InChIKey: NOOMJOHSGBMBDE-UHFFFAOYSA-N
• XLogP: -1.48
• TPSA: 179.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18487896) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.

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

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

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

The InChIKey is NOOMJOHSGBMBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-9(2)4-13(17(27)28)23-15(25)10(3)21-16(26)12(22-14(24)6-18)5-11-7-19-8-20-11/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,26)(H,22,24)(H,23,25)(H,27,28).

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

2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 396.45 g/mol, XLogP of -1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18487896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).