3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C24H37N7O8S — CID 18310718

About 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18310718) has the molecular formula C24H37N7O8S and a molecular weight of 583.67 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18310718
• Molecular Formula: C24H37N7O8S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.24
• IUPAC Name: 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H37N7O8S/c1-40-10-8-15(25)20(35)29-16(3-2-9-28-24(26)27)21(36)30-17(12-19(33)34)22(37)31-18(23(38)39)11-13-4-6-14(32)7-5-13/h4-7,15-18,32H,2-3,8-12,25H2,1H3,(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)(H4,26,27,28)
• InChIKey: BRDHBZTYZBMWJI-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18310718) is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is BRDHBZTYZBMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O8S/c1-40-10-8-15(25)20(35)29-16(3-2-9-28-24(26)27)21(36)30-17(12-19(33)34)22(37)31-18(23(38)39)11-13-4-6-14(32)7-5-13/h4-7,15-18,32H,2-3,8-12,25H2,1H3,(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)(H4,26,27,28).

What are the key properties of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 583.67 g/mol, XLogP of -1.92, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).