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

C19H36N8O6 — CID 22702885

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

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 22702885) has the molecular formula C19H36N8O6 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 22702885
• Molecular Formula: C19H36N8O6
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C19H36N8O6/c1-9(2)7-11(20)15(29)26-12(5-4-6-24-19(22)23)16(30)27-13(8-14(21)28)17(31)25-10(3)18(32)33/h9-13H,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: WJXFSRDNTNIRLZ-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-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 22702885) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

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

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

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

The InChIKey is WJXFSRDNTNIRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O6/c1-9(2)7-11(20)15(29)26-12(5-4-6-24-19(22)23)16(30)27-13(8-14(21)28)17(31)25-10(3)18(32)33/h9-13H,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-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]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-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 22702885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).