(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid

C31H36F3N5O8S+2 — CID 173173756

IUPAC(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1csc(NC(=O)/[N+](=C2/CCC[N+](C)(Cc3cccc(O)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O6S.C2HF3O2/c1-3-40-27(38)24-18-41-28(31-24)32-29(39)33(25(26(30)37)15-19-9-11-22(35)12-10-19)21-7-5-13-34(2,17-21)16-20-6-4-8-23(36)14-20;3-2(4,5)1(6)7/h4,6,8-12,14,18,25H,3,5,7,13,15-17H2,1-2H3,(H3-2,30,31,32,35,36,37,39);(H,6,7)/p+2/b33-21-;/t25-,34?;/m0./s1
InChIKeySFDJITJLUPBCPV-RWFHSZJFSA-P
MW695.72 g/mol
LogP3.89
Rot. Bonds9

About (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid

(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid (PubChem CID 173173756) has the molecular formula C31H36F3N5O8S+2 and a molecular weight of 695.72 g/mol. Its IUPAC name is (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
PubChem CID173173756
Molecular FormulaC31H36F3N5O8S+2
Molecular Weight695.72 g/mol
Exact Mass695.22
IUPAC Name(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1csc(NC(=O)/[N+](=C2/CCC[N+](C)(Cc3cccc(O)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O6S.C2HF3O2/c1-3-40-27(38)24-18-41-28(31-24)32-29(39)33(25(26(30)37)15-19-9-11-22(35)12-10-19)21-7-5-13-34(2,17-21)16-20-6-4-8-23(36)14-20;3-2(4,5)1(6)7/h4,6,8-12,14,18,25H,3,5,7,13,15-17H2,1-2H3,(H3-2,30,31,32,35,36,37,39);(H,6,7)/p+2/b33-21-;/t25-,34?;/m0./s1
InChIKeySFDJITJLUPBCPV-RWFHSZJFSA-P
XLogP3.89
TPSA192.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.72
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium
CID 87847956
(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium
CID 87848842
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 55985130
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate
CID 54590753
ethyl 2-[3-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-1,3-thiazole-4-carboxylate
CID 124863935
ethyl 2-(1-benzofuran-2-carbonylamino)-1,3-thiazole-4-carboxylate
CID 2308234

Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid (CID 173173756) is (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid is CCOC(=O)c1csc(NC(=O)/[N+](=C2/CCC[N+](C)(Cc3cccc(O)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is SFDJITJLUPBCPV-RWFHSZJFSA-P. The full InChI is InChI=1S/C29H33N5O6S.C2HF3O2/c1-3-40-27(38)24-18-41-28(31-24)32-29(39)33(25(26(30)37)15-19-9-11-22(35)12-10-19)21-7-5-13-34(2,17-21)16-20-6-4-8-23(36)14-20;3-2(4,5)1(6)7/h4,6,8-12,14,18,25H,3,5,7,13,15-17H2,1-2H3,(H3-2,30,31,32,35,36,37,39);(H,6,7)/p+2/b33-21-;/t25-,34?;/m0./s1.
What are the key properties of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 695.72 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]-[1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173173756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).