(2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid

C41H74N2O12 — CID 58249197

About (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid

(2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid (PubChem CID 58249197) has the molecular formula C41H74N2O12 and a molecular weight of 787.04 g/mol. Its IUPAC name is (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid.

Molecular Properties

• Compound Name: (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid
• PubChem CID: 58249197
• Molecular Formula: C41H74N2O12
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.52
• IUPAC Name: (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid
• SMILES: CC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C41H74N2O12/c1-35(44)33-55-34-39(47)43-25-19-27-53-29-31-54-30-28-52-26-18-24-42-38(46)23-22-36(41(50)51)32-37(45)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-40(48)49/h36H,2-34H2,1H3,(H,42,46)(H,43,47)(H,48,49)(H,50,51)/t36-/m0/s1
• InChIKey: FUXHWCJGCXLZFW-BHVANESWSA-N
• XLogP: 6.20
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
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 (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid?

The IUPAC name of (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid (CID 58249197) is (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid.

What is the SMILES notation for (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid?

The canonical SMILES for (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid is CC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid?

The InChIKey is FUXHWCJGCXLZFW-BHVANESWSA-N. The full InChI is InChI=1S/C41H74N2O12/c1-35(44)33-55-34-39(47)43-25-19-27-53-29-31-54-30-28-52-26-18-24-42-38(46)23-22-36(41(50)51)32-37(45)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-40(48)49/h36H,2-34H2,1H3,(H,42,46)(H,43,47)(H,48,49)(H,50,51)/t36-/m0/s1.

What are the key properties of (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid?

(2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid has a molecular weight of 787.04 g/mol, XLogP of 6.20, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid is sourced from PubChem (CID 58249197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).