6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C29H39N5O8 — CID 19952272

About 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 19952272) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 19952272
• Molecular Formula: C29H39N5O8
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.28
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H39N5O8/c30-15-5-4-8-23(29(41)42)33-28(40)24(17-18-6-2-1-3-7-18)34-27(39)22(13-14-25(36)37)32-26(38)21(31)16-19-9-11-20(35)12-10-19/h1-3,6-7,9-12,21-24,35H,4-5,8,13-17,30-31H2,(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,41,42)
• InChIKey: LCVGHXKSMFUMNE-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	0.04
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-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 19952272) is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is LCVGHXKSMFUMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O8/c30-15-5-4-8-23(29(41)42)33-28(40)24(17-18-6-2-1-3-7-18)34-27(39)22(13-14-25(36)37)32-26(38)21(31)16-19-9-11-20(35)12-10-19/h1-3,6-7,9-12,21-24,35H,4-5,8,13-17,30-31H2,(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,41,42).

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

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 585.66 g/mol, XLogP of 0.04, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 19952272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).