(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

C36H54N4O8 — CID 135239463

About (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 135239463) has the molecular formula C36H54N4O8 and a molecular weight of 670.85 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 135239463
• Molecular Formula: C36H54N4O8
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.39
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: CCCCCCCCCC(=O)C(CCC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C36H54N4O8/c1-3-5-6-7-8-9-10-16-31(42)27(13-4-2)34(45)40-22-12-15-30(40)35(46)39-21-11-14-29(39)33(44)37-24-32(43)38-28(36(47)48)23-25-17-19-26(41)20-18-25/h17-20,27-30,41H,3-16,21-24H2,1-2H3,(H,37,44)(H,38,43)(H,47,48)/t27?,28-,29-,30-/m0/s1
• InChIKey: LUSUHQSNIDCSQC-UOOFWSDHSA-N
• XLogP: 3.73
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (CID 135239463) is (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is CCCCCCCCCC(=O)C(CCC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is LUSUHQSNIDCSQC-UOOFWSDHSA-N. The full InChI is InChI=1S/C36H54N4O8/c1-3-5-6-7-8-9-10-16-31(42)27(13-4-2)34(45)40-22-12-15-30(40)35(46)39-21-11-14-29(39)33(44)37-24-32(43)38-28(36(47)48)23-25-17-19-26(41)20-18-25/h17-20,27-30,41H,3-16,21-24H2,1-2H3,(H,37,44)(H,38,43)(H,47,48)/t27?,28-,29-,30-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?

(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 670.85 g/mol, XLogP of 3.73, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 135239463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).