5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid

C31H32IN3O8 — CID 59997849

About 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid

5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid (PubChem CID 59997849) has the molecular formula C31H32IN3O8 and a molecular weight of 701.51 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid
• PubChem CID: 59997849
• Molecular Formula: C31H32IN3O8
• Molecular Weight: 701.51 g/mol
• Exact Mass: 701.12
• IUPAC Name: 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid
• SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C#Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1ccc(I)cc1
• InChI: InChI=1S/C31H32IN3O8/c1-30(2,3)25(27(38)35-15-5-6-22(35)26(37)34(4)21-11-9-20(32)10-12-21)33-24(36)14-8-18-7-13-23-19(16-18)17-31(43-23,28(39)40)29(41)42/h7,9-13,16,22,25H,5-6,15,17H2,1-4H3,(H,33,36)(H,39,40)(H,41,42)/t22-,25+/m0/s1
• InChIKey: RNSVASMFTUMSJZ-WIOPSUGQSA-N
• XLogP: 2.67
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid?

The IUPAC name of 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid (CID 59997849) is 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid.

What is the SMILES notation for 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid?

The canonical SMILES for 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C#Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)O2)C(C)(C)C)c1ccc(I)cc1.

What is the InChIKey of 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid?

The InChIKey is RNSVASMFTUMSJZ-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H32IN3O8/c1-30(2,3)25(27(38)35-15-5-6-22(35)26(37)34(4)21-11-9-20(32)10-12-21)33-24(36)14-8-18-7-13-23-19(16-18)17-31(43-23,28(39)40)29(41)42/h7,9-13,16,22,25H,5-6,15,17H2,1-4H3,(H,33,36)(H,39,40)(H,41,42)/t22-,25+/m0/s1.

What are the key properties of 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid?

5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid has a molecular weight of 701.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-ynyl]-3H-1-benzofuran-2,2-dicarboxylic acid is sourced from PubChem (CID 59997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).