11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid

C29H53N5O9S — CID 174274781

About 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid

11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid (PubChem CID 174274781) has the molecular formula C29H53N5O9S and a molecular weight of 647.84 g/mol. Its IUPAC name is 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid
• PubChem CID: 174274781
• Molecular Formula: C29H53N5O9S
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.36
• IUPAC Name: 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid
• SMILES: CC(=O)CSCCC(=O)NCC(=O)NCCOCCOCC(=O)N[C@@H](CCN)C(=O)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C29H53N5O9S/c1-23(35)22-44-19-12-25(36)33-20-26(37)31-15-16-42-17-18-43-21-27(38)34-24(11-13-30)29(41)32-14-9-7-5-3-2-4-6-8-10-28(39)40/h24H,2-22,30H2,1H3,(H,31,37)(H,32,41)(H,33,36)(H,34,38)(H,39,40)/t24-/m0/s1
• InChIKey: SQGCATFXCSVHRQ-DEOSSOPVSA-N
• XLogP: 0.51
• TPSA: 215.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid?

The IUPAC name of 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid (CID 174274781) is 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid?

The canonical SMILES for 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid is CC(=O)CSCCC(=O)NCC(=O)NCCOCCOCC(=O)N[C@@H](CCN)C(=O)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid?

The InChIKey is SQGCATFXCSVHRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H53N5O9S/c1-23(35)22-44-19-12-25(36)33-20-26(37)31-15-16-42-17-18-43-21-27(38)34-24(11-13-30)29(41)32-14-9-7-5-3-2-4-6-8-10-28(39)40/h24H,2-22,30H2,1H3,(H,31,37)(H,32,41)(H,33,36)(H,34,38)(H,39,40)/t24-/m0/s1.

What are the key properties of 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid?

11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid has a molecular weight of 647.84 g/mol, XLogP of 0.51, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(2S)-4-amino-2-[[2-[2-[2-[[2-[3-(2-oxopropylsulfanyl)propanoylamino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]undecanoic acid is sourced from PubChem (CID 174274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).