5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid

C31H34ClN3O9 — CID 90748689

About 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid

5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid (PubChem CID 90748689) has the molecular formula C31H34ClN3O9 and a molecular weight of 628.08 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
• PubChem CID: 90748689
• Molecular Formula: C31H34ClN3O9
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.20
• IUPAC Name: 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
• SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C=Cc1ccc2c(c1)C(O)C(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1cccc(Cl)c1
• InChI: InChI=1S/C31H34ClN3O9/c1-30(2,3)24(27(39)35-14-6-9-21(35)26(38)34(4)19-8-5-7-18(32)16-19)33-23(36)13-11-17-10-12-22-20(15-17)25(37)31(44-22,28(40)41)29(42)43/h5,7-8,10-13,15-16,21,24-25,37H,6,9,14H2,1-4H3,(H,33,36)(H,40,41)(H,42,43)/t21-,24+,25?/m0/s1
• InChIKey: VMQSUKRQDFLPOR-NFJZVGLOSA-N
• XLogP: 2.87
• TPSA: 173.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid?

The IUPAC name of 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid (CID 90748689) is 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid.

What is the SMILES notation for 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid?

The canonical SMILES for 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C=Cc1ccc2c(c1)C(O)C(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1cccc(Cl)c1.

What is the InChIKey of 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid?

The InChIKey is VMQSUKRQDFLPOR-NFJZVGLOSA-N. The full InChI is InChI=1S/C31H34ClN3O9/c1-30(2,3)24(27(39)35-14-6-9-21(35)26(38)34(4)19-8-5-7-18(32)16-19)33-23(36)13-11-17-10-12-22-20(15-17)25(37)31(44-22,28(40)41)29(42)43/h5,7-8,10-13,15-16,21,24-25,37H,6,9,14H2,1-4H3,(H,33,36)(H,40,41)(H,42,43)/t21-,24+,25?/m0/s1.

What are the key properties of 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid?

5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid has a molecular weight of 628.08 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid is sourced from PubChem (CID 90748689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).