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

C25H41N7O7 — CID 18309493

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

6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 18309493) has the molecular formula C25H41N7O7 and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 18309493
• Molecular Formula: C25H41N7O7
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.31
• IUPAC Name: 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C25H41N7O7/c26-11-3-1-5-17(28)22(35)31-19(13-15-7-9-16(33)10-8-15)23(36)32-20(14-21(29)34)24(37)30-18(25(38)39)6-2-4-12-27/h7-10,17-20,33H,1-6,11-14,26-28H2,(H2,29,34)(H,30,37)(H,31,35)(H,32,36)(H,38,39)
• InChIKey: RCHHLQPOUFVYBH-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 265.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	-2.07
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 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 18309493) is 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is RCHHLQPOUFVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O7/c26-11-3-1-5-17(28)22(35)31-19(13-15-7-9-16(33)10-8-15)23(36)32-20(14-21(29)34)24(37)30-18(25(38)39)6-2-4-12-27/h7-10,17-20,33H,1-6,11-14,26-28H2,(H2,29,34)(H,30,37)(H,31,35)(H,32,36)(H,38,39).

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

6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 551.65 g/mol, XLogP of -2.07, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).