2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid

C17H34N8O5 — CID 18302852

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18302852) has the molecular formula C17H34N8O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18302852
• Molecular Formula: C17H34N8O5
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H34N8O5/c1-10(16(29)30)24-13(26)9-23-15(28)12(6-4-8-22-17(20)21)25-14(27)11(19)5-2-3-7-18/h10-12H,2-9,18-19H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)(H4,20,21,22)
• InChIKey: OJXOSFMAFPTVNH-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	-3.31
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-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid (CID 18302852) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid is CC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is OJXOSFMAFPTVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N8O5/c1-10(16(29)30)24-13(26)9-23-15(28)12(6-4-8-22-17(20)21)25-14(27)11(19)5-2-3-7-18/h10-12H,2-9,18-19H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 430.51 g/mol, XLogP of -3.31, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18302852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).