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

C23H35N7O8 — CID 18303464

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

4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18303464) has the molecular formula C23H35N7O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18303464
• Molecular Formula: C23H35N7O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.25
• IUPAC Name: 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C23H35N7O8/c24-8-2-1-3-14(25)20(34)28-16(10-18(26)32)22(36)29-15(9-12-4-6-13(31)7-5-12)21(35)30-17(23(37)38)11-19(27)33/h4-7,14-17,31H,1-3,8-11,24-25H2,(H2,26,32)(H2,27,33)(H,28,34)(H,29,36)(H,30,35)(H,37,38)
• InChIKey: XCSHJSNQUVJMJK-UHFFFAOYSA-N
• XLogP: -3.32
• TPSA: 283.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18303464) is 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is XCSHJSNQUVJMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O8/c24-8-2-1-3-14(25)20(34)28-16(10-18(26)32)22(36)29-15(9-12-4-6-13(31)7-5-12)21(35)30-17(23(37)38)11-19(27)33/h4-7,14-17,31H,1-3,8-11,24-25H2,(H2,26,32)(H2,27,33)(H,28,34)(H,29,36)(H,30,35)(H,37,38).

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

4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 537.57 g/mol, XLogP of -3.32, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18303464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).