[1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid

C46H53N2O8P — CID 58212538

About [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid

[1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid (PubChem CID 58212538) has the molecular formula C46H53N2O8P and a molecular weight of 792.91 g/mol. Its IUPAC name is [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid.

Molecular Properties

• Compound Name: [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid
• PubChem CID: 58212538
• Molecular Formula: C46H53N2O8P
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.35
• IUPAC Name: [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid
• SMILES: C=CC1CC1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Oc1ccccc1
• InChI: InChI=1S/C46H53N2O8P/c1-6-32-27-46(32,57(52,53)56-34-19-11-8-12-20-34)28-41(49)40-24-35(29-48(40)44(51)37(45(3,4)5)25-43(50)55-33-17-13-14-18-33)54-42-26-38(31-15-9-7-10-16-31)47-39-23-30(2)21-22-36(39)42/h6-12,15-16,19-23,26,32-33,35,37,40H,1,13-14,17-18,24-25,27-29H2,2-5H3,(H,52,53)/t32?,35-,37-,40+,46?/m1/s1
• InChIKey: DCUQJSCEFZAFBD-FWSZMIDXSA-N
• XLogP: 9.27
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid?

The IUPAC name of [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid (CID 58212538) is [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid.

What is the SMILES notation for [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid?

The canonical SMILES for [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid is C=CC1CC1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Oc1ccccc1.

What is the InChIKey of [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid?

The InChIKey is DCUQJSCEFZAFBD-FWSZMIDXSA-N. The full InChI is InChI=1S/C46H53N2O8P/c1-6-32-27-46(32,57(52,53)56-34-19-11-8-12-20-34)28-41(49)40-24-35(29-48(40)44(51)37(45(3,4)5)25-43(50)55-33-17-13-14-18-33)54-42-26-38(31-15-9-7-10-16-31)47-39-23-30(2)21-22-36(39)42/h6-12,15-16,19-23,26,32-33,35,37,40H,1,13-14,17-18,24-25,27-29H2,2-5H3,(H,52,53)/t32?,35-,37-,40+,46?/m1/s1.

What are the key properties of [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid?

[1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid has a molecular weight of 792.91 g/mol, XLogP of 9.27, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid is sourced from PubChem (CID 58212538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).