5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid

C37H41N3O7 — CID 142140594

About 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid

5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 142140594) has the molecular formula C37H41N3O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid
• PubChem CID: 142140594
• Molecular Formula: C37H41N3O7
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.29
• IUPAC Name: 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid
• SMILES: CN(C(=O)C1CCCN1C(=O)C(NC(=O)CCc1ccc2c(c1)CC(C=O)(C(=O)O)O2)C(C)(C)C)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H41N3O7/c1-36(2,3)32(38-31(42)19-13-24-12-18-30-27(21-24)22-37(23-41,47-30)35(45)46)34(44)40-20-8-11-29(40)33(43)39(4)28-16-14-26(15-17-28)25-9-6-5-7-10-25/h5-7,9-10,12,14-18,21,23,29,32H,8,11,13,19-20,22H2,1-4H3,(H,38,42)(H,45,46)
• InChIKey: CIZNCIZRIBQJSC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid (CID 142140594) is 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid is CN(C(=O)C1CCCN1C(=O)C(NC(=O)CCc1ccc2c(c1)CC(C=O)(C(=O)O)O2)C(C)(C)C)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid?

The InChIKey is CIZNCIZRIBQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O7/c1-36(2,3)32(38-31(42)19-13-24-12-18-30-27(21-24)22-37(23-41,47-30)35(45)46)34(44)40-20-8-11-29(40)33(43)39(4)28-16-14-26(15-17-28)25-9-6-5-7-10-25/h5-7,9-10,12,14-18,21,23,29,32H,8,11,13,19-20,22H2,1-4H3,(H,38,42)(H,45,46).

What are the key properties of 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid?

5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 639.75 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).