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

C19H37N11O6 — CID 22652102

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

5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid (PubChem CID 22652102) has the molecular formula C19H37N11O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid
• PubChem CID: 22652102
• Molecular Formula: C19H37N11O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.29
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H37N11O6/c1-9(28-15(33)10(20)8-13(21)31)14(32)29-11(4-2-6-26-18(22)23)16(34)30-12(17(35)36)5-3-7-27-19(24)25/h9-12H,2-8,20H2,1H3,(H2,21,31)(H,28,33)(H,29,32)(H,30,34)(H,35,36)(H4,22,23,26)(H4,24,25,27)
• InChIKey: DOYHRSQDUISOPJ-UHFFFAOYSA-N
• XLogP: -5.14
• TPSA: 322.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	10
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 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid (CID 22652102) is 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid.

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

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

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

The InChIKey is DOYHRSQDUISOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N11O6/c1-9(28-15(33)10(20)8-13(21)31)14(32)29-11(4-2-6-26-18(22)23)16(34)30-12(17(35)36)5-3-7-27-19(24)25/h9-12H,2-8,20H2,1H3,(H2,21,31)(H,28,33)(H,29,32)(H,30,34)(H,35,36)(H4,22,23,26)(H4,24,25,27).

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

5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid has a molecular weight of 515.58 g/mol, XLogP of -5.14, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 22652102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).