11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

C27H51N5O8S — CID 174154873

About 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid

11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (PubChem CID 174154873) has the molecular formula C27H51N5O8S and a molecular weight of 605.80 g/mol. Its IUPAC name is 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• PubChem CID: 174154873
• Molecular Formula: C27H51N5O8S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.35
• IUPAC Name: 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
• SMILES: NCCC[C@H](NC(=O)CCSCC(N)=O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C27H51N5O8S/c28-13-9-10-22(32-24(34)12-19-41-21-23(29)33)27(38)31-15-16-39-17-18-40-20-25(35)30-14-8-6-4-2-1-3-5-7-11-26(36)37/h22H,1-21,28H2,(H2,29,33)(H,30,35)(H,31,38)(H,32,34)(H,36,37)/t22-/m0/s1
• InChIKey: YPRCSPZRNAIJSA-QFIPXVFZSA-N
• XLogP: 0.68
• TPSA: 212.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	0.68
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)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The IUPAC name of 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid (CID 174154873) is 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The canonical SMILES for 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is NCCC[C@H](NC(=O)CCSCC(N)=O)C(=O)NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

The InChIKey is YPRCSPZRNAIJSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H51N5O8S/c28-13-9-10-22(32-24(34)12-19-41-21-23(29)33)27(38)31-15-16-39-17-18-40-20-25(35)30-14-8-6-4-2-1-3-5-7-11-26(36)37/h22H,1-21,28H2,(H2,29,33)(H,30,35)(H,31,38)(H,32,34)(H,36,37)/t22-/m0/s1.

What are the key properties of 11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid?

11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid has a molecular weight of 605.80 g/mol, XLogP of 0.68, 29 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)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid is sourced from PubChem (CID 174154873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).