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

C37H39N5O7S — CID 135974983

IUPACtert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CS(=O)(=O)CCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
InChIInChI=1S/C37H39N5O7S/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)30-23-50(47,48)20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)49-37(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)/t30-,33?/m0/s1
InChIKeyQFMDWHHOEPZDRK-JKNLKRECSA-N
MW697.81 g/mol
LogP4.33
Rot. Bonds6

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

tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 135974983) has the molecular formula C37H39N5O7S and a molecular weight of 697.81 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID135974983
Molecular FormulaC37H39N5O7S
Molecular Weight697.81 g/mol
Exact Mass697.26
IUPAC Nametert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CS(=O)(=O)CCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
InChIInChI=1S/C37H39N5O7S/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)30-23-50(47,48)20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)49-37(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)/t30-,33?/m0/s1
InChIKeyQFMDWHHOEPZDRK-JKNLKRECSA-N
XLogP4.33
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.81
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate (CID 135974983) is tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CS(=O)(=O)CCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QFMDWHHOEPZDRK-JKNLKRECSA-N. The full InChI is InChI=1S/C37H39N5O7S/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)30-23-50(47,48)20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)49-37(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)/t30-,33?/m0/s1.
What are the key properties of tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 697.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 135974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).