2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C28H39N5O7 — CID 19954706

About 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19954706) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19954706
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H39N5O7/c1-17(34)24(27(38)32-23(28(39)40)16-18-7-3-2-4-8-18)33-26(37)22(9-5-6-14-29)31-25(36)21(30)15-19-10-12-20(35)13-11-19/h2-4,7-8,10-13,17,21-24,34-35H,5-6,9,14-16,29-30H2,1H3,(H,31,36)(H,32,38)(H,33,37)(H,39,40)
• InChIKey: NNCXOOWIPKVHFO-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	-0.45
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 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 19954706) is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is NNCXOOWIPKVHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O7/c1-17(34)24(27(38)32-23(28(39)40)16-18-7-3-2-4-8-18)33-26(37)22(9-5-6-14-29)31-25(36)21(30)15-19-10-12-20(35)13-11-19/h2-4,7-8,10-13,17,21-24,34-35H,5-6,9,14-16,29-30H2,1H3,(H,31,36)(H,32,38)(H,33,37)(H,39,40).

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 557.65 g/mol, XLogP of -0.45, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19954706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).