tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate

C70H74FN5O5S3 — CID 163249411

IUPACtert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCN(CCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H74FN5O5S3/c1-68(2,3)81-67(77)75(49-52-83-70(59-31-17-7-18-32-59,60-33-19-8-20-34-60)61-35-21-9-22-36-61)47-46-74(48-51-82-69(56-25-11-4-12-26-56,57-27-13-5-14-28-57)58-29-15-6-16-30-58)45-23-10-24-50-80-54-63-53-66(55-37-39-62(71)40-38-55)76(73-63)64-41-43-65(44-42-64)84(72,78)79/h4-9,11-22,25-44,53H,10,23-24,45-52,54H2,1-3H3,(H2,72,78,79)
InChIKeyJVOJWHVUBKUOOW-UHFFFAOYSA-N
MW1180.59 g/mol
LogP15.00
Rot. Bonds28

About tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate

tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate (PubChem CID 163249411) has the molecular formula C70H74FN5O5S3 and a molecular weight of 1180.59 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate
PubChem CID163249411
Molecular FormulaC70H74FN5O5S3
Molecular Weight1180.59 g/mol
Exact Mass1179.48
IUPAC Nametert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCN(CCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H74FN5O5S3/c1-68(2,3)81-67(77)75(49-52-83-70(59-31-17-7-18-32-59,60-33-19-8-20-34-60)61-35-21-9-22-36-61)47-46-74(48-51-82-69(56-25-11-4-12-26-56,57-27-13-5-14-28-57)58-29-15-6-16-30-58)45-23-10-24-50-80-54-63-53-66(55-37-39-62(71)40-38-55)76(73-63)64-41-43-65(44-42-64)84(72,78)79/h4-9,11-22,25-44,53H,10,23-24,45-52,54H2,1-3H3,(H2,72,78,79)
InChIKeyJVOJWHVUBKUOOW-UHFFFAOYSA-N
XLogP15.00
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.59
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate
CID 169005979
2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper
CID 171654901
2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride
CID 169005983
N-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl]cyclopentanecarboxamide
CID 163249475
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
CID 68818610
2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
CID 140802846
3-[[1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methoxy]propan-1-ol
CID 10251337
4-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
CID 118855485
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
N-methyl-N-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663106
1-hydroxy-1-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]urea
CID 87973346
tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58833271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate (CID 163249411) is tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate is CC(C)(C)OC(=O)N(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCN(CCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate?
The InChIKey is JVOJWHVUBKUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74FN5O5S3/c1-68(2,3)81-67(77)75(49-52-83-70(59-31-17-7-18-32-59,60-33-19-8-20-34-60)61-35-21-9-22-36-61)47-46-74(48-51-82-69(56-25-11-4-12-26-56,57-27-13-5-14-28-57)58-29-15-6-16-30-58)45-23-10-24-50-80-54-63-53-66(55-37-39-62(71)40-38-55)76(73-63)64-41-43-65(44-42-64)84(72,78)79/h4-9,11-22,25-44,53H,10,23-24,45-52,54H2,1-3H3,(H2,72,78,79).
What are the key properties of tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate?
tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate has a molecular weight of 1180.59 g/mol, XLogP of 15.00, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate is sourced from PubChem (CID 163249411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).