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

C22H34N6O7 — CID 19950071

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

6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 19950071) has the molecular formula C22H34N6O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 19950071
• Molecular Formula: C22H34N6O7
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.25
• IUPAC Name: 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H34N6O7/c1-12(26-20(32)15(24)10-13-5-7-14(29)8-6-13)19(31)28-17(11-18(25)30)21(33)27-16(22(34)35)4-2-3-9-23/h5-8,12,15-17,29H,2-4,9-11,23-24H2,1H3,(H2,25,30)(H,26,32)(H,27,33)(H,28,31)(H,34,35)
• InChIKey: JVEYZPZDHSRVRH-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid (CID 19950071) is 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid is CC(NC(=O)C(N)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-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is JVEYZPZDHSRVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O7/c1-12(26-20(32)15(24)10-13-5-7-14(29)8-6-13)19(31)28-17(11-18(25)30)21(33)27-16(22(34)35)4-2-3-9-23/h5-8,12,15-17,29H,2-4,9-11,23-24H2,1H3,(H2,25,30)(H,26,32)(H,27,33)(H,28,31)(H,34,35).

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

6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 494.55 g/mol, XLogP of -2.17, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).