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

C24H38N8O6S — CID 22657297

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22657297) has the molecular formula C24H38N8O6S and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22657297
• Molecular Formula: C24H38N8O6S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H38N8O6S/c1-39-11-9-17(23(37)38)31-21(35)16(8-5-10-29-24(27)28)30-22(36)18(12-14-6-3-2-4-7-14)32-20(34)15(25)13-19(26)33/h2-4,6-7,15-18H,5,8-13,25H2,1H3,(H2,26,33)(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,27,28,29)
• InChIKey: NNCGEZKPPQHOQU-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	8
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 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22657297) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is NNCGEZKPPQHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O6S/c1-39-11-9-17(23(37)38)31-21(35)16(8-5-10-29-24(27)28)30-22(36)18(12-14-6-3-2-4-7-14)32-20(34)15(25)13-19(26)33/h2-4,6-7,15-18H,5,8-13,25H2,1H3,(H2,26,33)(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,27,28,29).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 566.69 g/mol, XLogP of -2.22, 18 rotatable bonds, 8 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-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22657297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).