2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H35N5O7 — CID 19954532

About 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19954532) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 19954532
• Molecular Formula: C26H35N5O7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C26H35N5O7/c27-12-2-1-3-21(31-24(35)20(28)13-16-4-8-18(32)9-5-16)25(36)29-15-23(34)30-22(26(37)38)14-17-6-10-19(33)11-7-17/h4-11,20-22,32-33H,1-3,12-15,27-28H2,(H,29,36)(H,30,34)(H,31,35)(H,37,38)
• InChIKey: BBMYXGLKONKFGU-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	-0.49
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]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 19954532) is 2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is BBMYXGLKONKFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O7/c27-12-2-1-3-21(31-24(35)20(28)13-16-4-8-18(32)9-5-16)25(36)29-15-23(34)30-22(26(37)38)14-17-6-10-19(33)11-7-17/h4-11,20-22,32-33H,1-3,12-15,27-28H2,(H,29,36)(H,30,34)(H,31,35)(H,37,38).

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

2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 529.59 g/mol, XLogP of -0.49, 15 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]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19954532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).