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

C14H25N7O7 — CID 18218990

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

2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid (PubChem CID 18218990) has the molecular formula C14H25N7O7 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid
• PubChem CID: 18218990
• Molecular Formula: C14H25N7O7
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.18
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H25N7O7/c15-6(4-9(16)22)11(25)20-7(2-1-3-19-14(17)18)12(26)21-8(13(27)28)5-10(23)24/h6-8H,1-5,15H2,(H2,16,22)(H,20,25)(H,21,26)(H,23,24)(H,27,28)(H4,17,18,19)
• InChIKey: HOIFSHOLNKQCSA-UHFFFAOYSA-N
• XLogP: -4.23
• TPSA: 266.31 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	403.40
LogP ≤ 5	-4.23
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-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid (CID 18218990) is 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is HOIFSHOLNKQCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O7/c15-6(4-9(16)22)11(25)20-7(2-1-3-19-14(17)18)12(26)21-8(13(27)28)5-10(23)24/h6-8H,1-5,15H2,(H2,16,22)(H,20,25)(H,21,26)(H,23,24)(H,27,28)(H4,17,18,19).

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

2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid has a molecular weight of 403.40 g/mol, XLogP of -4.23, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).