5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid

C15H28N8O6 — CID 18479701

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 18479701) has the molecular formula C15H28N8O6 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 18479701
• Molecular Formula: C15H28N8O6
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.21
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H28N8O6/c16-8(3-4-10(17)24)13(27)22-6-11(25)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,25)(H,22,27)(H,23,26)(H,28,29)(H4,18,19,20)
• InChIKey: REOFMJUEQOEEIE-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	-4.57
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 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid (CID 18479701) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid is NC(=O)CCC(N)C(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is REOFMJUEQOEEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O6/c16-8(3-4-10(17)24)13(27)22-6-11(25)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,25)(H,22,27)(H,23,26)(H,28,29)(H4,18,19,20).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 416.44 g/mol, XLogP of -4.57, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 18479701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).