11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

C28H53N5O8S — CID 174271229

About 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (PubChem CID 174271229) has the molecular formula C28H53N5O8S and a molecular weight of 619.83 g/mol. Its IUPAC name is 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• PubChem CID: 174271229
• Molecular Formula: C28H53N5O8S
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.36
• IUPAC Name: 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• SMILES: NCCCC[C@H](NC(=O)CCSCC(N)=O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C28H53N5O8S/c29-14-9-8-11-23(33-25(35)13-20-42-22-24(30)34)28(39)32-16-17-40-18-19-41-21-26(36)31-15-10-6-4-2-1-3-5-7-12-27(37)38/h23H,1-22,29H2,(H2,30,34)(H,31,36)(H,32,39)(H,33,35)(H,37,38)/t23-/m0/s1
• InChIKey: DEEWATPXLUKXGL-QHCPKHFHSA-N
• XLogP: 1.07
• TPSA: 212.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The IUPAC name of 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (CID 174271229) is 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The canonical SMILES for 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is NCCCC[C@H](NC(=O)CCSCC(N)=O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The InChIKey is DEEWATPXLUKXGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H53N5O8S/c29-14-9-8-11-23(33-25(35)13-20-42-22-24(30)34)28(39)32-16-17-40-18-19-41-21-26(36)31-15-10-6-4-2-1-3-5-7-12-27(37)38/h23H,1-22,29H2,(H2,30,34)(H,31,36)(H,32,39)(H,33,35)(H,37,38)/t23-/m0/s1.

What are the key properties of 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid has a molecular weight of 619.83 g/mol, XLogP of 1.07, 30 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is sourced from PubChem (CID 174271229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).