tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate

C37H51ClFN5O8S2 — CID 137361031

IUPACtert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCCCCN(CC3CCCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C37H51ClFN5O8S2/c1-36(2,3)51-34(45)42(24-26-12-11-18-43(26)35(46)52-37(4,5)6)17-10-9-15-40-30-22-29(39)32(21-28(30)38)54(47,48)44(33-41-16-19-53-33)23-25-13-14-27(49-7)20-31(25)50-8/h13-14,16,19-22,26,40H,9-12,15,17-18,23-24H2,1-8H3
InChIKeyZQTBXIODJOVARN-UHFFFAOYSA-N
MW812.43 g/mol
LogP8.18
Rot. Bonds15

About tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 137361031) has the molecular formula C37H51ClFN5O8S2 and a molecular weight of 812.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID137361031
Molecular FormulaC37H51ClFN5O8S2
Molecular Weight812.43 g/mol
Exact Mass811.29
IUPAC Nametert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCCCCN(CC3CCCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C37H51ClFN5O8S2/c1-36(2,3)51-34(45)42(24-26-12-11-18-43(26)35(46)52-37(4,5)6)17-10-9-15-40-30-22-29(39)32(21-28(30)38)54(47,48)44(33-41-16-19-53-33)23-25-13-14-27(49-7)20-31(25)50-8/h13-14,16,19-22,26,40H,9-12,15,17-18,23-24H2,1-8H3
InChIKeyZQTBXIODJOVARN-UHFFFAOYSA-N
XLogP8.18
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.43
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 129251646
tert-butyl N-[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129258062
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429845
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
5-chloro-4-[[(4S,6R)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(4S,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159189532
5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429855
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522745
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 137361031) is tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCCCCN(CC3CCCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQTBXIODJOVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51ClFN5O8S2/c1-36(2,3)51-34(45)42(24-26-12-11-18-43(26)35(46)52-37(4,5)6)17-10-9-15-40-30-22-29(39)32(21-28(30)38)54(47,48)44(33-41-16-19-53-33)23-25-13-14-27(49-7)20-31(25)50-8/h13-14,16,19-22,26,40H,9-12,15,17-18,23-24H2,1-8H3.
What are the key properties of tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 812.43 g/mol, XLogP of 8.18, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137361031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).