methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C33H32F4N6O8S2 — CID 68765526

IUPACmethyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(O)CF)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C33H32F4N6O8S2/c1-49-31(46)27(12-19-2-6-21(7-3-19)33(35,36)37)39-30(45)28(13-20-4-8-24(9-5-20)51-18-23(44)15-34)43-16-22(41-42-43)17-50-25-10-11-26-29(14-25)52-32(40-26)53(38,47)48/h2-11,14,16,23,27-28,44H,12-13,15,17-18H2,1H3,(H,39,45)(H2,38,47,48)/t23?,27-,28-/m0/s1
InChIKeyIIFZZAARYSITQV-HMCKCBAOSA-N
MW780.78 g/mol
LogP3.53
Rot. Bonds16

About methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 68765526) has the molecular formula C33H32F4N6O8S2 and a molecular weight of 780.78 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID68765526
Molecular FormulaC33H32F4N6O8S2
Molecular Weight780.78 g/mol
Exact Mass780.17
IUPAC Namemethyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(O)CF)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C33H32F4N6O8S2/c1-49-31(46)27(12-19-2-6-21(7-3-19)33(35,36)37)39-30(45)28(13-20-4-8-24(9-5-20)51-18-23(44)15-34)43-16-22(41-42-43)17-50-25-10-11-26-29(14-25)52-32(40-26)53(38,47)48/h2-11,14,16,23,27-28,44H,12-13,15,17-18H2,1H3,(H,39,45)(H2,38,47,48)/t23?,27-,28-/m0/s1
InChIKeyIIFZZAARYSITQV-HMCKCBAOSA-N
XLogP3.53
TPSA197.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.78
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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Related Compounds

2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764308
2-[[3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764310
6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 159295271
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
CID 68764232
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate
CID 71216718
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 68797020
(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 25176952
(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 88574946
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
CID 68768296
carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
CID 158664245
ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate
CID 140536433

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 68765526) is methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCC(O)CF)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IIFZZAARYSITQV-HMCKCBAOSA-N. The full InChI is InChI=1S/C33H32F4N6O8S2/c1-49-31(46)27(12-19-2-6-21(7-3-19)33(35,36)37)39-30(45)28(13-20-4-8-24(9-5-20)51-18-23(44)15-34)43-16-22(41-42-43)17-50-25-10-11-26-29(14-25)52-32(40-26)53(38,47)48/h2-11,14,16,23,27-28,44H,12-13,15,17-18H2,1H3,(H,39,45)(H2,38,47,48)/t23?,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 780.78 g/mol, XLogP of 3.53, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 68765526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).