4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C26H41N7O8S — CID 19074053

About 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 19074053) has the molecular formula C26H41N7O8S and a molecular weight of 611.72 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19074053
• Molecular Formula: C26H41N7O8S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.27
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C26H41N7O8S/c1-42-11-9-18(25(39)33-20(26(40)41)13-21(29)35)31-22(36)14-30-24(38)19(12-15-5-7-16(34)8-6-15)32-23(37)17(28)4-2-3-10-27/h5-8,17-20,34H,2-4,9-14,27-28H2,1H3,(H2,29,35)(H,30,38)(H,31,36)(H,32,37)(H,33,39)(H,40,41)
• InChIKey: UZTNYYWBYGLUKT-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 19074053) is 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is UZTNYYWBYGLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O8S/c1-42-11-9-18(25(39)33-20(26(40)41)13-21(29)35)31-22(36)14-30-24(38)19(12-15-5-7-16(34)8-6-15)32-23(37)17(28)4-2-3-10-27/h5-8,17-20,34H,2-4,9-14,27-28H2,1H3,(H2,29,35)(H,30,38)(H,31,36)(H,32,37)(H,33,39)(H,40,41).

What are the key properties of 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 611.72 g/mol, XLogP of -2.33, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19074053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).