[1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C34H30ClF5N2O6 — CID 10055465

About [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

[1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10055465) has the molecular formula C34H30ClF5N2O6 and a molecular weight of 693.07 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 10055465
• Molecular Formula: C34H30ClF5N2O6
• Molecular Weight: 693.07 g/mol
• Exact Mass: 692.17
• IUPAC Name: [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)Cc1ccccc1F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
• InChI: InChI=1S/C34H30ClF5N2O6/c1-4-26(42-12-11-18-9-10-20(35)13-21(18)33(42)46)32(45)41-25(27(43)17-47-31-29(39)23(37)14-24(38)30(31)40)15-28(44)48-34(2,3)16-19-7-5-6-8-22(19)36/h5-14,25-26H,4,15-17H2,1-3H3,(H,41,45)/t25?,26-/m0/s1
• InChIKey: JRHJKSVXTDULAF-AMVUTOCUSA-N
• XLogP: 6.39
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10055465) is [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)Cc1ccccc1F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.

What is the InChIKey of [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is JRHJKSVXTDULAF-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H30ClF5N2O6/c1-4-26(42-12-11-18-9-10-20(35)13-21(18)33(42)46)32(45)41-25(27(43)17-47-31-29(39)23(37)14-24(38)30(31)40)15-28(44)48-34(2,3)16-19-7-5-6-8-22(19)36/h5-14,25-26H,4,15-17H2,1-3H3,(H,41,45)/t25?,26-/m0/s1.

What are the key properties of [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

[1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 693.07 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluorophenyl)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 10055465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).