2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C43H83N4O11P — CID 177135833

About 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 177135833) has the molecular formula C43H83N4O11P and a molecular weight of 863.13 g/mol. Its IUPAC name is 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 177135833
• Molecular Formula: C43H83N4O11P
• Molecular Weight: 863.13 g/mol
• Exact Mass: 862.58
• IUPAC Name: 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OP(=O)(CCCCCCCCCCCCCCCCCC(=O)NC(C=O)CCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C43H83N4O11P/c1-42(2,3)57-59(54,58-43(4,5)6)33-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-25-39(50)47-36(34-48)26-27-38(49)46-29-30-55-31-32-56-35-40(51)45-28-22-21-24-37(44)41(52)53/h34,36-37H,7-33,35,44H2,1-6H3,(H,45,51)(H,46,49)(H,47,50)(H,52,53)
• InChIKey: OKHVLHGRRLIGAC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 221.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.13
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 177135833) is 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is CC(C)(C)OP(=O)(CCCCCCCCCCCCCCCCCC(=O)NC(C=O)CCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)O)OC(C)(C)C.

What is the InChIKey of 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is OKHVLHGRRLIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83N4O11P/c1-42(2,3)57-59(54,58-43(4,5)6)33-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-25-39(50)47-36(34-48)26-27-38(49)46-29-30-55-31-32-56-35-40(51)45-28-22-21-24-37(44)41(52)53/h34,36-37H,7-33,35,44H2,1-6H3,(H,45,51)(H,46,49)(H,47,50)(H,52,53).

What are the key properties of 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 863.13 g/mol, XLogP of 7.36, 39 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 177135833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).