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

C20H41N9O5 — CID 18305116

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

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 18305116) has the molecular formula C20H41N9O5 and a molecular weight of 487.61 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 18305116
• Molecular Formula: C20H41N9O5
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.32
• IUPAC Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H41N9O5/c21-9-3-1-6-13(23)17(31)27-12-16(30)28-14(8-5-11-26-20(24)25)18(32)29-15(19(33)34)7-2-4-10-22/h13-15H,1-12,21-23H2,(H,27,31)(H,28,30)(H,29,32)(H,33,34)(H4,24,25,26)
• InChIKey: SDLKJTDSFBWDCU-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 267.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 18305116) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is SDLKJTDSFBWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N9O5/c21-9-3-1-6-13(23)17(31)27-12-16(30)28-14(8-5-11-26-20(24)25)18(32)29-15(19(33)34)7-2-4-10-22/h13-15H,1-12,21-23H2,(H,27,31)(H,28,30)(H,29,32)(H,33,34)(H4,24,25,26).

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

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 487.61 g/mol, XLogP of -3.20, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18305116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).