(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide

C30H28ClFN4O5 — CID 68913283

About (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 68913283) has the molecular formula C30H28ClFN4O5 and a molecular weight of 579.03 g/mol. Its IUPAC name is (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 68913283
• Molecular Formula: C30H28ClFN4O5
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.17
• IUPAC Name: (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2ccc(N3CCC(C(=O)c4ccccc4)C3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H28ClFN4O5/c1-41-22-16-26(36(17-22)30(40)33-20-9-7-19(31)8-10-20)28(38)34-25-12-11-21(15-24(25)32)35-14-13-23(29(35)39)27(37)18-5-3-2-4-6-18/h2-12,15,22-23,26H,13-14,16-17H2,1H3,(H,33,40)(H,34,38)/t22-,23?,26-/m1/s1
• InChIKey: MANYSRSZWTWWNL-NAMMGXCXSA-N
• XLogP: 4.97
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (CID 68913283) is (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc(N3CCC(C(=O)c4ccccc4)C3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is MANYSRSZWTWWNL-NAMMGXCXSA-N. The full InChI is InChI=1S/C30H28ClFN4O5/c1-41-22-16-26(36(17-22)30(40)33-20-9-7-19(31)8-10-20)28(38)34-25-12-11-21(15-24(25)32)35-14-13-23(29(35)39)27(37)18-5-3-2-4-6-18/h2-12,15,22-23,26H,13-14,16-17H2,1H3,(H,33,40)(H,34,38)/t22-,23?,26-/m1/s1.

What are the key properties of (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 579.03 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 68913283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).