[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid

C30H29FN3O8P — CID 137479802

About [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid

[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid (PubChem CID 137479802) has the molecular formula C30H29FN3O8P and a molecular weight of 609.55 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
• PubChem CID: 137479802
• Molecular Formula: C30H29FN3O8P
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.17
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Oc3ccccc3)c2)c2cc(OOP(C)(=O)O)ccc12
• InChI: InChI=1S/C30H29FN3O8P/c1-19(35)26-17-33(27-15-24(11-12-25(26)27)41-42-43(2,38)39)18-29(36)34-16-20(31)13-28(34)30(37)32-21-7-6-10-23(14-21)40-22-8-4-3-5-9-22/h3-12,14-15,17,20,28H,13,16,18H2,1-2H3,(H,32,37)(H,38,39)/t20-,28+/m1/s1
• InChIKey: JAZXRXACXLGYTJ-NGOKVRLYSA-N
• XLogP: 5.34
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid (CID 137479802) is [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Oc3ccccc3)c2)c2cc(OOP(C)(=O)O)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?

The InChIKey is JAZXRXACXLGYTJ-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H29FN3O8P/c1-19(35)26-17-33(27-15-24(11-12-25(26)27)41-42-43(2,38)39)18-29(36)34-16-20(31)13-28(34)30(37)32-21-7-6-10-23(14-21)40-22-8-4-3-5-9-22/h3-12,14-15,17,20,28H,13,16,18H2,1-2H3,(H,32,37)(H,38,39)/t20-,28+/m1/s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid?

[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid has a molecular weight of 609.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid is sourced from PubChem (CID 137479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).