(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid

C37H66N4O15 — CID 170724310

About (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 170724310) has the molecular formula C37H66N4O15 and a molecular weight of 806.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 170724310
• Molecular Formula: C37H66N4O15
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.45
• IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C1=O
• InChI: InChI=1S/C37H66N4O15/c1-27(2)30-26-33(44)41(36(30)46)9-6-31(42)38-8-11-50-13-15-52-17-19-54-21-23-56-25-24-55-22-20-53-18-16-51-14-12-49-10-7-32(43)40-34(28(3)4)35(45)39-29(5)37(47)48/h27-30,34H,6-26H2,1-5H3,(H,38,42)(H,39,45)(H,40,43)(H,47,48)/t29-,30?,34-/m0/s1
• InChIKey: OCCDQRGPYSYSSO-DKSGGHMKSA-N
• XLogP: -0.22
• TPSA: 235.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid (CID 170724310) is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid is CC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is OCCDQRGPYSYSSO-DKSGGHMKSA-N. The full InChI is InChI=1S/C37H66N4O15/c1-27(2)30-26-33(44)41(36(30)46)9-6-31(42)38-8-11-50-13-15-52-17-19-54-21-23-56-25-24-55-22-20-53-18-16-51-14-12-49-10-7-32(43)40-34(28(3)4)35(45)39-29(5)37(47)48/h27-30,34H,6-26H2,1-5H3,(H,38,42)(H,39,45)(H,40,43)(H,47,48)/t29-,30?,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 806.95 g/mol, XLogP of -0.22, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 170724310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).