benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate

C66H106N4O10 — CID 158933196

About benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate

benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate (PubChem CID 158933196) has the molecular formula C66H106N4O10 and a molecular weight of 1115.59 g/mol. Its IUPAC name is benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate.

Molecular Properties

• Compound Name: benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
• PubChem CID: 158933196
• Molecular Formula: C66H106N4O10
• Molecular Weight: 1115.59 g/mol
• Exact Mass: 1114.79
• IUPAC Name: benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C1CCC(=O)N1.O=C(CCC1NC(=O)OC1=O)OCc1ccccc1
• InChI: InChI=1S/C53H93N3O5.C13H13NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-56(45-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(60)49(55-52(59)48-40-42-50(57)54-48)41-43-51(58)61-46-47-38-34-33-35-39-47;15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h33-35,38-39,48-49H,3-32,36-37,40-46H2,1-2H3,(H,54,57)(H,55,59);1-5,10H,6-8H2,(H,14,17)
• InChIKey: JJIAYAXOJUSDGE-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 186.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.59
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The IUPAC name of benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate (CID 158933196) is benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate.

What is the SMILES notation for benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The canonical SMILES for benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C1CCC(=O)N1.O=C(CCC1NC(=O)OC1=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The InChIKey is JJIAYAXOJUSDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H93N3O5.C13H13NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-56(45-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(60)49(55-52(59)48-40-42-50(57)54-48)41-43-51(58)61-46-47-38-34-33-35-39-47;15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h33-35,38-39,48-49H,3-32,36-37,40-46H2,1-2H3,(H,54,57)(H,55,59);1-5,10H,6-8H2,(H,14,17).

What are the key properties of benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate has a molecular weight of 1115.59 g/mol, XLogP of 14.77, 47 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(dioctadecylamino)-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate is sourced from PubChem (CID 158933196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).