bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate

C54H100N2O10 — CID 178143714

About bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate

bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate (PubChem CID 178143714) has the molecular formula C54H100N2O10 and a molecular weight of 937.40 g/mol. Its IUPAC name is bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate
• PubChem CID: 178143714
• Molecular Formula: C54H100N2O10
• Molecular Weight: 937.40 g/mol
• Exact Mass: 936.74
• IUPAC Name: bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C54H100N2O10/c1-5-9-13-17-19-27-35-45(33-25-15-11-7-3)52(60)64-40-30-22-21-29-39-63-50(58)38-37-48(56-51(59)49-43-47(57)44-55-49)54(62)66-42-32-24-23-31-41-65-53(61)46(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h45-49,55,57H,5-44H2,1-4H3,(H,56,59)/t45?,46?,47-,48+,49+/m1/s1
• InChIKey: HNOLZBQUGOSCHO-OYXUFCRKSA-N
• XLogP: 11.94
• TPSA: 166.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.40
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate?

The IUPAC name of bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate (CID 178143714) is bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate.

What is the SMILES notation for bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate?

The canonical SMILES for bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate?

The InChIKey is HNOLZBQUGOSCHO-OYXUFCRKSA-N. The full InChI is InChI=1S/C54H100N2O10/c1-5-9-13-17-19-27-35-45(33-25-15-11-7-3)52(60)64-40-30-22-21-29-39-63-50(58)38-37-48(56-51(59)49-43-47(57)44-55-49)54(62)66-42-32-24-23-31-41-65-53(61)46(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h45-49,55,57H,5-44H2,1-4H3,(H,56,59)/t45?,46?,47-,48+,49+/m1/s1.

What are the key properties of bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate?

bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate has a molecular weight of 937.40 g/mol, XLogP of 11.94, 46 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[6-(2-hexyldecanoyloxy)hexyl] (2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 178143714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).