2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C44H81N5O13 — CID 143864318

About 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 143864318) has the molecular formula C44H81N5O13 and a molecular weight of 888.15 g/mol. Its IUPAC name is 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 143864318
• Molecular Formula: C44H81N5O13
• Molecular Weight: 888.15 g/mol
• Exact Mass: 887.58
• IUPAC Name: 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• SMILES: C=C(O)CCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H81N5O13/c1-36(50)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-40(52)49-38(44(57)58)23-24-39(51)47-26-28-59-30-33-62-35-42(54)48-27-29-60-31-32-61-34-41(53)46-25-19-18-21-37(45)43(55)56/h37-38,50H,1-35,45H2,(H,46,53)(H,47,51)(H,48,54)(H,49,52)(H,55,56)(H,57,58)
• InChIKey: UGWCXGDSGOUIIB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 274.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.15
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 143864318) is 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is C=C(O)CCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)O)C(=O)O.

What is the InChIKey of 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is UGWCXGDSGOUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81N5O13/c1-36(50)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-40(52)49-38(44(57)58)23-24-39(51)47-26-28-59-30-33-62-35-42(54)48-27-29-60-31-32-61-34-41(53)46-25-19-18-21-37(45)43(55)56/h37-38,50H,1-35,45H2,(H,46,53)(H,47,51)(H,48,54)(H,49,52)(H,55,56)(H,57,58).

What are the key properties of 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 888.15 g/mol, XLogP of 4.43, 46 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 143864318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).