2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H42N8O5 — CID 18236375

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18236375) has the molecular formula C21H42N8O5 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18236375
• Molecular Formula: C21H42N8O5
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.33
• IUPAC Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H42N8O5/c1-4-12(2)16(29-17(30)13(3)23)19(32)27-14(8-5-6-10-22)18(31)28-15(20(33)34)9-7-11-26-21(24)25/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: XGHSIHVFOCYYPE-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-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18236375) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XGHSIHVFOCYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N8O5/c1-4-12(2)16(29-17(30)13(3)23)19(32)27-14(8-5-6-10-22)18(31)28-15(20(33)34)9-7-11-26-21(24)25/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-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18236375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).