[3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate

C28H32F3N3O6S — CID 88560490

About [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate

[3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 88560490) has the molecular formula C28H32F3N3O6S and a molecular weight of 595.64 g/mol. Its IUPAC name is [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 88560490
• Molecular Formula: C28H32F3N3O6S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.20
• IUPAC Name: [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate
• SMILES: CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)c1cccc(OS(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C28H32F3N3O6S/c1-17(2)25(35)33-24(19-10-5-11-20(16-19)40-41(38,39)28(29,30)31)27(37)34-15-7-14-23(34)26(36)32-22-13-6-9-18-8-3-4-12-21(18)22/h3-5,8,10-12,16-17,22-24H,6-7,9,13-15H2,1-2H3,(H,32,36)(H,33,35)/t22-,23+,24+/m1/s1
• InChIKey: ZCLPGRCXDLOLTA-SGNDLWITSA-N
• XLogP: 3.91
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate (CID 88560490) is [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)c1cccc(OS(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate?

The InChIKey is ZCLPGRCXDLOLTA-SGNDLWITSA-N. The full InChI is InChI=1S/C28H32F3N3O6S/c1-17(2)25(35)33-24(19-10-5-11-20(16-19)40-41(38,39)28(29,30)31)27(37)34-15-7-14-23(34)26(36)32-22-13-6-9-18-8-3-4-12-21(18)22/h3-5,8,10-12,16-17,22-24H,6-7,9,13-15H2,1-2H3,(H,32,36)(H,33,35)/t22-,23+,24+/m1/s1.

What are the key properties of [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate?

[3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 595.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-(2-methylpropanoylamino)-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88560490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).