2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid

C28H30F6N4O10S3 — CID 155529426

IUPAC2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29F3N4O8S3.C2HF3O2/c27-18-13-20(29)19(28)10-15(18)9-16(30)11-23(34)33-26(3-6-43(36,37)7-4-26)25-32-21-2-1-17(12-22(21)42-25)41-14-24(35)31-5-8-44(38,39)40;3-2(4,5)1(6)7/h1-2,10,12-13,16H,3-9,11,14,30H2,(H,31,35)(H,33,34)(H,38,39,40);(H,6,7)/t16-;/m1./s1
InChIKeyJXIGIFSXLAAYEF-PKLMIRHRSA-N
MW792.75 g/mol
LogP2.21
Rot. Bonds12

About 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid

2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 155529426) has the molecular formula C28H30F6N4O10S3 and a molecular weight of 792.75 g/mol. Its IUPAC name is 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID155529426
Molecular FormulaC28H30F6N4O10S3
Molecular Weight792.75 g/mol
Exact Mass792.10
IUPAC Name2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29F3N4O8S3.C2HF3O2/c27-18-13-20(29)19(28)10-15(18)9-16(30)11-23(34)33-26(3-6-43(36,37)7-4-26)25-32-21-2-1-17(12-22(21)42-25)41-14-24(35)31-5-8-44(38,39)40;3-2(4,5)1(6)7/h1-2,10,12-13,16H,3-9,11,14,30H2,(H,31,35)(H,33,34)(H,38,39,40);(H,6,7)/t16-;/m1./s1
InChIKeyJXIGIFSXLAAYEF-PKLMIRHRSA-N
XLogP2.21
TPSA232.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
CID 122624856
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 167835458
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 78810551
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
2-[4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 25110898
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (CID 155529426) is 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)NC1(c2nc3ccc(OCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JXIGIFSXLAAYEF-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H29F3N4O8S3.C2HF3O2/c27-18-13-20(29)19(28)10-15(18)9-16(30)11-23(34)33-26(3-6-43(36,37)7-4-26)25-32-21-2-1-17(12-22(21)42-25)41-14-24(35)31-5-8-44(38,39)40;3-2(4,5)1(6)7/h1-2,10,12-13,16H,3-9,11,14,30H2,(H,31,35)(H,33,34)(H,38,39,40);(H,6,7)/t16-;/m1./s1.
What are the key properties of 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 792.75 g/mol, XLogP of 2.21, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]acetyl]amino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155529426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).