[1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate

C28H29N5O8 — CID 137037502

About [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate

[1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate (PubChem CID 137037502) has the molecular formula C28H29N5O8 and a molecular weight of 563.57 g/mol. Its IUPAC name is [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate.

Molecular Properties

• Compound Name: [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
• PubChem CID: 137037502
• Molecular Formula: C28H29N5O8
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.20
• IUPAC Name: [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate
• SMILES: CC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)C1OCCN(c2cc(C(=O)N3CCCC3)ccc2C)C1=O
• InChI: InChI=1S/C28H29N5O8/c1-16-5-6-19(26(36)32-11-3-4-12-32)15-21(16)33-13-14-39-23(27(33)37)22(40-17(2)34)25(35)29-20-9-7-18(8-10-20)24-30-28(38)41-31-24/h5-10,15,22-23H,3-4,11-14H2,1-2H3,(H,29,35)(H,30,31,38)
• InChIKey: FMPNPJCRAYVCBD-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 164.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The IUPAC name of [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate (CID 137037502) is [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate.

What is the SMILES notation for [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The canonical SMILES for [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate is CC(=O)OC(C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)C1OCCN(c2cc(C(=O)N3CCCC3)ccc2C)C1=O.

What is the InChIKey of [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

The InChIKey is FMPNPJCRAYVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O8/c1-16-5-6-19(26(36)32-11-3-4-12-32)15-21(16)33-13-14-39-23(27(33)37)22(40-17(2)34)25(35)29-20-9-7-18(8-10-20)24-30-28(38)41-31-24/h5-10,15,22-23H,3-4,11-14H2,1-2H3,(H,29,35)(H,30,31,38).

What are the key properties of [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate?

[1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate has a molecular weight of 563.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl] acetate is sourced from PubChem (CID 137037502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).