2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid

C15H28N8O6 — CID 22652483

About 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid

2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid (PubChem CID 22652483) has the molecular formula C15H28N8O6 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 22652483
• Molecular Formula: C15H28N8O6
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.21
• IUPAC Name: 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H28N8O6/c1-7(12(27)21-6-11(25)26)22-14(29)9(3-2-4-20-15(18)19)23-13(28)8(16)5-10(17)24/h7-9H,2-6,16H2,1H3,(H2,17,24)(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H4,18,19,20)
• InChIKey: ZTNHCODJXUKINA-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	-4.57
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-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid (CID 22652483) is 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid?

The InChIKey is ZTNHCODJXUKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O6/c1-7(12(27)21-6-11(25)26)22-14(29)9(3-2-4-20-15(18)19)23-13(28)8(16)5-10(17)24/h7-9H,2-6,16H2,1H3,(H2,17,24)(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H4,18,19,20).

What are the key properties of 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid?

2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid has a molecular weight of 416.44 g/mol, XLogP of -4.57, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 22652483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).