2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid

C20H38N8O6 — CID 18242915

About 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18242915) has the molecular formula C20H38N8O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 18242915
• Molecular Formula: C20H38N8O6
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.29
• IUPAC Name: 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O6/c1-4-10(2)15(19(33)34)28-16(30)11(3)26-18(32)13(7-8-14(22)29)27-17(31)12(21)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: FOFYMCHIHVVWNU-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-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18242915) is 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

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

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

What is the InChIKey of 2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The InChIKey is FOFYMCHIHVVWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O6/c1-4-10(2)15(19(33)34)28-16(30)11(3)26-18(32)13(7-8-14(22)29)27-17(31)12(21)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-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?

2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic 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-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18242915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).