[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C25H34N2O6S2 — CID 5276475

About [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5276475) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 5276475
• Molecular Formula: C25H34N2O6S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.19
• IUPAC Name: [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)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]1CCSC1)S(=O)(=O)c1ccc(O)cc1
• InChI: InChI=1S/C25H34N2O6S2/c1-18(2)15-27(35(31,32)22-10-8-20(28)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)26-25(30)33-21-12-13-34-17-21/h3-11,18,21,23-24,28-29H,12-17H2,1-2H3,(H,26,30)/t21-,23-,24+/m0/s1
• InChIKey: HFKZEBDESABSDL-OEMFJLHTSA-N
• XLogP: 3.24
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 5276475) is [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)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]1CCSC1)S(=O)(=O)c1ccc(O)cc1.

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

The InChIKey is HFKZEBDESABSDL-OEMFJLHTSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-18(2)15-27(35(31,32)22-10-8-20(28)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)26-25(30)33-21-12-13-34-17-21/h3-11,18,21,23-24,28-29H,12-17H2,1-2H3,(H,26,30)/t21-,23-,24+/m0/s1.

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

[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5276475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).