4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C21H32N6O7 — CID 18489421

About 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18489421) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18489421
• Molecular Formula: C21H32N6O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H32N6O7/c22-8-2-1-3-14(25-18(30)11-23)19(31)26-15(9-12-4-6-13(28)7-5-12)20(32)27-16(21(33)34)10-17(24)29/h4-7,14-16,28H,1-3,8-11,22-23H2,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)
• InChIKey: PYUMUJXMQWJJJX-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-2.56
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 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18489421) is 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is PYUMUJXMQWJJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7/c22-8-2-1-3-14(25-18(30)11-23)19(31)26-15(9-12-4-6-13(28)7-5-12)20(32)27-16(21(33)34)10-17(24)29/h4-7,14-16,28H,1-3,8-11,22-23H2,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34).

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

4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 480.52 g/mol, XLogP of -2.56, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18489421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).