5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid

C22H34N8O6 — CID 22657266

About 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid (PubChem CID 22657266) has the molecular formula C22H34N8O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid
• PubChem CID: 22657266
• Molecular Formula: C22H34N8O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.26
• IUPAC Name: 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H34N8O6/c1-12(18(32)29-15(21(35)36)8-5-9-27-22(25)26)28-20(34)16(10-13-6-3-2-4-7-13)30-19(33)14(23)11-17(24)31/h2-4,6-7,12,14-16H,5,8-11,23H2,1H3,(H2,24,31)(H,28,34)(H,29,32)(H,30,33)(H,35,36)(H4,25,26,27)
• InChIKey: UYFUHZFICYEJEE-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	-2.96
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid (CID 22657266) is 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid?

The InChIKey is UYFUHZFICYEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O6/c1-12(18(32)29-15(21(35)36)8-5-9-27-22(25)26)28-20(34)16(10-13-6-3-2-4-7-13)30-19(33)14(23)11-17(24)31/h2-4,6-7,12,14-16H,5,8-11,23H2,1H3,(H2,24,31)(H,28,34)(H,29,32)(H,30,33)(H,35,36)(H4,25,26,27).

What are the key properties of 5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid?

5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid has a molecular weight of 506.56 g/mol, XLogP of -2.96, 15 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid is sourced from PubChem (CID 22657266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).