4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid

C17H32N8O7 — CID 22650492

About 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 22650492) has the molecular formula C17H32N8O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 22650492
• Molecular Formula: C17H32N8O7
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.24
• IUPAC Name: 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H32N8O7/c1-7(13(28)24-10(16(31)32)6-11(19)27)23-15(30)12(8(2)26)25-14(29)9(18)4-3-5-22-17(20)21/h7-10,12,26H,3-6,18H2,1-2H3,(H2,19,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32)(H4,20,21,22)
• InChIKey: KKLCGKFRQYQQRH-UHFFFAOYSA-N
• XLogP: -4.82
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 22650492) is 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is KKLCGKFRQYQQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O7/c1-7(13(28)24-10(16(31)32)6-11(19)27)23-15(30)12(8(2)26)25-14(29)9(18)4-3-5-22-17(20)21/h7-10,12,26H,3-6,18H2,1-2H3,(H2,19,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32)(H4,20,21,22).

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

4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 460.49 g/mol, XLogP of -4.82, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22650492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).