2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

C19H36N8O6S — CID 22655694

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22655694) has the molecular formula C19H36N8O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22655694
• Molecular Formula: C19H36N8O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H36N8O6S/c1-3-9(2)14(27-15(29)10(20)7-13(21)28)17(31)25-11(5-4-6-24-19(22)23)16(30)26-12(8-34)18(32)33/h9-12,14,34H,3-8,20H2,1-2H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)
• InChIKey: HNZYSWPGBKDIML-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 258.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 22655694) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is HNZYSWPGBKDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O6S/c1-3-9(2)14(27-15(29)10(20)7-13(21)28)17(31)25-11(5-4-6-24-19(22)23)16(30)26-12(8-34)18(32)33/h9-12,14,34H,3-8,20H2,1-2H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 504.61 g/mol, XLogP of -3.24, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22655694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).