(2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C23H28N4O4S — CID 146358607

About (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 146358607) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 146358607
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: C/C(NC=S)=C(/C)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1
• InChI: InChI=1S/C23H28N4O4S/c1-14-8-20(31-26-14)10-22(29)27-12-19(28)9-21(27)23(30)24-11-17-4-6-18(7-5-17)15(2)16(3)25-13-32/h4-8,13,19,21,28H,9-12H2,1-3H3,(H,24,30)(H,25,32)/b16-15+/t19-,21+/m1/s1
• InChIKey: QENCKRJIGXGQJK-RQVCNLKISA-N
• XLogP: 2.10
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 146358607) is (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is C/C(NC=S)=C(/C)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is QENCKRJIGXGQJK-RQVCNLKISA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-14-8-20(31-26-14)10-22(29)27-12-19(28)9-21(27)23(30)24-11-17-4-6-18(7-5-17)15(2)16(3)25-13-32/h4-8,13,19,21,28H,9-12H2,1-3H3,(H,24,30)(H,25,32)/b16-15+/t19-,21+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146358607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).