2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C22H35N5O7 — CID 18742537

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18742537) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18742537
• Molecular Formula: C22H35N5O7
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.25
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C22H35N5O7/c1-13(29)18(22(33)34)27-20(31)16(9-5-6-10-23)25-21(32)17(26-19(30)15(24)12-28)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-18,28-29H,5-6,9-12,23-24H2,1H3,(H,25,32)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: WKQRYDCWZKQVAD-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 217.10 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	481.55
LogP ≤ 5	-2.40
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-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 18742537) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is WKQRYDCWZKQVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-13(29)18(22(33)34)27-20(31)16(9-5-6-10-23)25-21(32)17(26-19(30)15(24)12-28)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-18,28-29H,5-6,9-12,23-24H2,1H3,(H,25,32)(H,26,30)(H,27,31)(H,33,34).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 481.55 g/mol, XLogP of -2.40, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18742537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).