2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid

C17H32N8O6 — CID 18240640

About 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 18240640) has the molecular formula C17H32N8O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 18240640
• Molecular Formula: C17H32N8O6
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.24
• IUPAC Name: 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H32N8O6/c1-8(23-14(28)10(18)4-3-7-22-17(20)21)13(27)25-11(5-6-12(19)26)15(29)24-9(2)16(30)31/h8-11H,3-7,18H2,1-2H3,(H2,19,26)(H,23,28)(H,24,29)(H,25,27)(H,30,31)(H4,20,21,22)
• InChIKey: JAJWBSPYIDNMAT-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid (CID 18240640) is 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is JAJWBSPYIDNMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O6/c1-8(23-14(28)10(18)4-3-7-22-17(20)21)13(27)25-11(5-6-12(19)26)15(29)24-9(2)16(30)31/h8-11H,3-7,18H2,1-2H3,(H2,19,26)(H,23,28)(H,24,29)(H,25,27)(H,30,31)(H4,20,21,22).

What are the key properties of 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of -3.79, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 18240640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).