tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate

C37H39N5O5S — CID 135975026

About tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 135975026) has the molecular formula C37H39N5O5S and a molecular weight of 665.82 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 135975026
• Molecular Formula: C37H39N5O5S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.27
• IUPAC Name: tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CSCCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C37H39N5O5S/c1-24-11-18-31(43)29(21-24)32-27(22-41(5)40-32)15-12-25-13-16-28(17-14-25)38-34(44)30-23-48-20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)47-37(2,3)4/h6-11,13-14,16-18,21-22,30,33,43H,19-20,23H2,1-5H3,(H,38,44)(H,39,46)
• InChIKey: AJGDFXIMVHQMFR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate (CID 135975026) is tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CSCCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AJGDFXIMVHQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5S/c1-24-11-18-31(43)29(21-24)32-27(22-41(5)40-32)15-12-25-13-16-28(17-14-25)38-34(44)30-23-48-20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)47-37(2,3)4/h6-11,13-14,16-18,21-22,30,33,43H,19-20,23H2,1-5H3,(H,38,44)(H,39,46).

What are the key properties of tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 665.82 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]thiomorpholin-4-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 135975026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).