(E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide

C26H25F3N2O5S2 — CID 15947391

About (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide

(E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide (PubChem CID 15947391) has the molecular formula C26H25F3N2O5S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide
• PubChem CID: 15947391
• Molecular Formula: C26H25F3N2O5S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.12
• IUPAC Name: (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide
• SMILES: CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H25F3N2O5S2/c1-17(32)9-10-26(34)30-23(12-18-6-3-2-4-7-18)24(33)16-31(15-19-8-5-11-37-19)38(35,36)25-14-21(28)20(27)13-22(25)29/h2-11,13-14,23-24,33H,12,15-16H2,1H3,(H,30,34)/b10-9+/t23-,24+/m0/s1
• InChIKey: JAQRLOOSROXDNA-ZRJFSKGGSA-N
• XLogP: 3.59
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide?

The IUPAC name of (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide (CID 15947391) is (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide.

What is the SMILES notation for (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide?

The canonical SMILES for (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide is CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F.

What is the InChIKey of (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide?

The InChIKey is JAQRLOOSROXDNA-ZRJFSKGGSA-N. The full InChI is InChI=1S/C26H25F3N2O5S2/c1-17(32)9-10-26(34)30-23(12-18-6-3-2-4-7-18)24(33)16-31(15-19-8-5-11-37-19)38(35,36)25-14-21(28)20(27)13-22(25)29/h2-11,13-14,23-24,33H,12,15-16H2,1H3,(H,30,34)/b10-9+/t23-,24+/m0/s1.

What are the key properties of (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide?

(E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide has a molecular weight of 566.62 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-4-oxopent-2-enamide is sourced from PubChem (CID 15947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).