2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C19H37N7O6 — CID 18749112

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18749112) has the molecular formula C19H37N7O6 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 18749112
• Molecular Formula: C19H37N7O6
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C19H37N7O6/c1-9(2)8-13(26-17(30)14(20)11(4)27)16(29)25-12(6-5-7-23-19(21)22)15(28)24-10(3)18(31)32/h9-14,27H,5-8,20H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)
• InChIKey: CBJBDKFYYSDMMI-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	-2.65
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-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18749112) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is CBJBDKFYYSDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O6/c1-9(2)8-13(26-17(30)14(20)11(4)27)16(29)25-12(6-5-7-23-19(21)22)15(28)24-10(3)18(31)32/h9-14,27H,5-8,20H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of -2.65, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18749112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).