[(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C25H33N3O7S2 — CID 25114235

About [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 25114235) has the molecular formula C25H33N3O7S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 25114235
• Molecular Formula: C25H33N3O7S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.18
• IUPAC Name: [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CSC(=O)N1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C25H33N3O7S2/c1-17(2)13-28(37(33,34)20-10-8-19(15-29)9-11-20)14-22(30)21(12-18-6-4-3-5-7-18)26-24(31)35-23-16-36-25(32)27-23/h3-11,17,21-23,29-30H,12-16H2,1-2H3,(H,26,31)(H,27,32)/t21-,22+,23-/m0/s1
• InChIKey: JFCYDVWRGYMQBB-ZRBLBEILSA-N
• XLogP: 2.31
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 25114235) is [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CSC(=O)N1)S(=O)(=O)c1ccc(CO)cc1.

What is the InChIKey of [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is JFCYDVWRGYMQBB-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H33N3O7S2/c1-17(2)13-28(37(33,34)20-10-8-19(15-29)9-11-20)14-22(30)21(12-18-6-4-3-5-7-18)26-24(31)35-23-16-36-25(32)27-23/h3-11,17,21-23,29-30H,12-16H2,1-2H3,(H,26,31)(H,27,32)/t21-,22+,23-/m0/s1.

What are the key properties of [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 551.69 g/mol, XLogP of 2.31, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 25114235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).