3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide

C31H35FN4O6S — CID 126617580

About 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide

3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide (PubChem CID 126617580) has the molecular formula C31H35FN4O6S and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide
• PubChem CID: 126617580
• Molecular Formula: C31H35FN4O6S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.23
• IUPAC Name: 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
• InChI: InChI=1S/C31H35FN4O6S/c1-20(37)26-18-35(27-13-10-22(15-25(26)27)30(39)34-43(41,42)24-11-12-24)19-29(38)36-17-23(32)16-28(36)31(40)33-14-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10,13,15,18,23-24,28H,5-6,9,11-12,14,16-17,19H2,1H3,(H,33,40)(H,34,39)/t23-,28+/m1/s1
• InChIKey: PJAGZOUYMLPSSA-LXFBAYGMSA-N
• XLogP: 3.14
• TPSA: 134.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide?

The IUPAC name of 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide (CID 126617580) is 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide.

What is the SMILES notation for 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide?

The canonical SMILES for 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12.

What is the InChIKey of 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide?

The InChIKey is PJAGZOUYMLPSSA-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H35FN4O6S/c1-20(37)26-18-35(27-13-10-22(15-25(26)27)30(39)34-43(41,42)24-11-12-24)19-29(38)36-17-23(32)16-28(36)31(40)33-14-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10,13,15,18,23-24,28H,5-6,9,11-12,14,16-17,19H2,1H3,(H,33,40)(H,34,39)/t23-,28+/m1/s1.

What are the key properties of 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide?

3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide is sourced from PubChem (CID 126617580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).