(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

C28H32N4O6 — CID 11306939

About (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 11306939) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 11306939
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• SMILES: C#Cc1ccc(NC(=O)N2C[C@H](OCCOC)C[C@@H]2C(=O)Nc2ccc(N3CCOCC3=O)cc2C)cc1
• InChI: InChI=1S/C28H32N4O6/c1-4-20-5-7-21(8-6-20)29-28(35)32-17-23(38-14-13-36-3)16-25(32)27(34)30-24-10-9-22(15-19(24)2)31-11-12-37-18-26(31)33/h1,5-10,15,23,25H,11-14,16-18H2,2-3H3,(H,29,35)(H,30,34)/t23-,25-/m1/s1
• InChIKey: GOWLGWOJCLAZLZ-ILBGXUMGSA-N
• XLogP: 2.62
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 11306939) is (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is C#Cc1ccc(NC(=O)N2C[C@H](OCCOC)C[C@@H]2C(=O)Nc2ccc(N3CCOCC3=O)cc2C)cc1.

What is the InChIKey of (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is GOWLGWOJCLAZLZ-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-4-20-5-7-21(8-6-20)29-28(35)32-17-23(38-14-13-36-3)16-25(32)27(34)30-24-10-9-22(15-19(24)2)31-11-12-37-18-26(31)33/h1,5-10,15,23,25H,11-14,16-18H2,2-3H3,(H,29,35)(H,30,34)/t23-,25-/m1/s1.

What are the key properties of (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?

(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 520.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11306939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).