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

C14H26N8O6 — CID 18218989

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

4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18218989) has the molecular formula C14H26N8O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18218989
• Molecular Formula: C14H26N8O6
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.20
• IUPAC Name: 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C14H26N8O6/c15-6(4-9(16)23)11(25)21-7(2-1-3-20-14(18)19)12(26)22-8(13(27)28)5-10(17)24/h6-8H,1-5,15H2,(H2,16,23)(H2,17,24)(H,21,25)(H,22,26)(H,27,28)(H4,18,19,20)
• InChIKey: XHFXZQHTLJVZBN-UHFFFAOYSA-N
• XLogP: -4.83
• TPSA: 272.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	-4.83
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 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid (CID 18218989) is 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is XHFXZQHTLJVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N8O6/c15-6(4-9(16)23)11(25)21-7(2-1-3-20-14(18)19)12(26)22-8(13(27)28)5-10(17)24/h6-8H,1-5,15H2,(H2,16,23)(H2,17,24)(H,21,25)(H,22,26)(H,27,28)(H4,18,19,20).

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

4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 402.41 g/mol, XLogP of -4.83, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).