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

C20H38N8O6 — CID 18236275

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

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18236275) has the molecular formula C20H38N8O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18236275
• Molecular Formula: C20H38N8O6
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.29
• IUPAC Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O6/c1-4-10(2)15(28-16(30)11(3)21)18(32)26-12(7-8-14(22)29)17(31)27-13(19(33)34)6-5-9-25-20(23)24/h10-13,15H,4-9,21H2,1-3H3,(H2,22,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34)(H4,23,24,25)
• InChIKey: UTIWEIKBGZNJCE-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	-2.76
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-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18236275) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is UTIWEIKBGZNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O6/c1-4-10(2)15(28-16(30)11(3)21)18(32)26-12(7-8-14(22)29)17(31)27-13(19(33)34)6-5-9-25-20(23)24/h10-13,15H,4-9,21H2,1-3H3,(H2,22,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34)(H4,23,24,25).

What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 486.57 g/mol, XLogP of -2.76, 16 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-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18236275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).