2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate

C28H44N2O8 — CID 58069463

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate (PubChem CID 58069463) has the molecular formula C28H44N2O8 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
• PubChem CID: 58069463
• Molecular Formula: C28H44N2O8
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
• SMILES: CCC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCOCCOCCOC
• InChI: InChI=1S/C28H44N2O8/c1-5-25(31)30-13-9-12-24(30)26(35-4)21(2)27(32)29-23(20-22-10-7-6-8-11-22)28(33)38-19-18-37-17-16-36-15-14-34-3/h6-8,10-11,21,23-24,26H,5,9,12-20H2,1-4H3,(H,29,32)/t21-,23+,24+,26-/m1/s1
• InChIKey: AGERXNINIMMSFN-BPEMXEAKSA-N
• XLogP: 1.99
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	1.99
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-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate (CID 58069463) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate is CCC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCOCCOCCOC.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?

The InChIKey is AGERXNINIMMSFN-BPEMXEAKSA-N. The full InChI is InChI=1S/C28H44N2O8/c1-5-25(31)30-13-9-12-24(30)26(35-4)21(2)27(32)29-23(20-22-10-7-6-8-11-22)28(33)38-19-18-37-17-16-36-15-14-34-3/h6-8,10-11,21,23-24,26H,5,9,12-20H2,1-4H3,(H,29,32)/t21-,23+,24+,26-/m1/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 536.67 g/mol, XLogP of 1.99, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58069463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).