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

C35H48ClFN6O8S2 — CID 129251646

IUPACtert-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
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NCCCCN(C[C@@H]3CCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C35H48ClFN6O8S2/c1-34(2,3)50-32(44)41(21-24-13-16-42(24)33(45)51-35(4,5)6)15-10-9-14-38-28-19-27(37)30(18-26(28)36)53(46,47)43(31-39-22-40-52-31)20-23-11-12-25(48-7)17-29(23)49-8/h11-12,17-19,22,24,38H,9-10,13-16,20-21H2,1-8H3/t24-/m0/s1
InChIKeyANTVNLBFZLEBNZ-DEOSSOPVSA-N
MW799.39 g/mol
LogP7.18
Rot. Bonds15

About 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

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 (PubChem CID 129251646) has the molecular formula C35H48ClFN6O8S2 and a molecular weight of 799.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129251646
Molecular FormulaC35H48ClFN6O8S2
Molecular Weight799.39 g/mol
Exact Mass798.26
IUPAC Nametert-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
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NCCCCN(C[C@@H]3CCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C35H48ClFN6O8S2/c1-34(2,3)50-32(44)41(21-24-13-16-42(24)33(45)51-35(4,5)6)15-10-9-14-38-28-19-27(37)30(18-26(28)36)53(46,47)43(31-39-22-40-52-31)20-23-11-12-25(48-7)17-29(23)49-8/h11-12,17-19,22,24,38H,9-10,13-16,20-21H2,1-8H3/t24-/m0/s1
InChIKeyANTVNLBFZLEBNZ-DEOSSOPVSA-N
XLogP7.18
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.39
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NCCCCN(C[C@@H]3CCN3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is ANTVNLBFZLEBNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H48ClFN6O8S2/c1-34(2,3)50-32(44)41(21-24-13-16-42(24)33(45)51-35(4,5)6)15-10-9-14-38-28-19-27(37)30(18-26(28)36)53(46,47)43(31-39-22-40-52-31)20-23-11-12-25(48-7)17-29(23)49-8/h11-12,17-19,22,24,38H,9-10,13-16,20-21H2,1-8H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 799.39 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129251646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).