2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid

C21H42N8O5 — CID 18302728

About 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18302728) has the molecular formula C21H42N8O5 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 18302728
• Molecular Formula: C21H42N8O5
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.33
• IUPAC Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C21H42N8O5/c1-4-12(2)16(20(33)34)29-17(30)13(3)27-19(32)15(9-7-11-26-21(24)25)28-18(31)14(23)8-5-6-10-22/h12-16H,4-11,22-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)(H4,24,25,26)
• InChIKey: DLVOMGOWACSQDL-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	-1.90
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]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18302728) is 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The canonical SMILES for 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=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]propanoylamino]-3-methylpentanoic acid?

The InChIKey is DLVOMGOWACSQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N8O5/c1-4-12(2)16(20(33)34)29-17(30)13(3)27-19(32)15(9-7-11-26-21(24)25)28-18(31)14(23)8-5-6-10-22/h12-16H,4-11,22-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)(H4,24,25,26).

What are the key properties of 2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid?

2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 486.62 g/mol, XLogP of -1.90, 17 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]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18302728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).