2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C23H42N2O6S — CID 70386091

About 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70386091) has the molecular formula C23H42N2O6S and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 70386091
• Molecular Formula: C23H42N2O6S
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.28
• IUPAC Name: 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCSC[C@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCOC)C(=O)OCC
• InChI: InChI=1S/C23H42N2O6S/c1-5-7-8-9-10-16-32-17-19(22(27)30-6-2)24-18(3)21(26)25-13-11-12-20(25)23(28)31-15-14-29-4/h18-20,24H,5-17H2,1-4H3/t18-,19-,20-/m0/s1
• InChIKey: GXWAEBGYXNCBIR-UFYCRDLUSA-N
• XLogP: 2.78
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 70386091) is 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCCCCCSC[C@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCOC)C(=O)OCC.

What is the InChIKey of 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is GXWAEBGYXNCBIR-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H42N2O6S/c1-5-7-8-9-10-16-32-17-19(22(27)30-6-2)24-18(3)21(26)25-13-11-12-20(25)23(28)31-15-14-29-4/h18-20,24H,5-17H2,1-4H3/t18-,19-,20-/m0/s1.

What are the key properties of 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 474.66 g/mol, XLogP of 2.78, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).