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

C26H28F3N3O5S2 — CID 15947280

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

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide (PubChem CID 15947280) has the molecular formula C26H28F3N3O5S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
• PubChem CID: 15947280
• Molecular Formula: C26H28F3N3O5S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.14
• IUPAC Name: (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1
• InChIKey: SQOYURLVDZJWFJ-VVMYJBMMSA-N
• XLogP: 2.97
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide (CID 15947280) is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide is CC(=O)N[C@@H](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 (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide?

The InChIKey is SQOYURLVDZJWFJ-VVMYJBMMSA-N. The full InChI is InChI=1S/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1.

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

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide has a molecular weight of 583.65 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide is sourced from PubChem (CID 15947280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).