2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C19H36N8O6 — CID 22652656

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 22652656) has the molecular formula C19H36N8O6 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• PubChem CID: 22652656
• Molecular Formula: C19H36N8O6
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C19H36N8O6/c1-4-9(2)14(17(31)25-10(3)18(32)33)27-16(30)12(6-5-7-24-19(22)23)26-15(29)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,29)(H,27,30)(H,32,33)(H4,22,23,24)
• InChIKey: YAQVVAXZKFINEE-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	-3.15
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]-3-methylpentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 22652656) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The InChIKey is YAQVVAXZKFINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O6/c1-4-9(2)14(17(31)25-10(3)18(32)33)27-16(30)12(6-5-7-24-19(22)23)26-15(29)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,29)(H,27,30)(H,32,33)(H4,22,23,24).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of -3.15, 15 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]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 22652656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).