ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate

C25H27N5O6S — CID 40624346

IUPACethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
InChIInChI=1S/C25H27N5O6S/c1-4-36-18(32)12-28-24(34)21(15-5-7-17(31)8-6-15)30(16-10-13(2)9-14(3)11-16)25(35)22-19(26)20(23(27)33)29-37-22/h5-11,21,31H,4,12,26H2,1-3H3,(H2,27,33)(H,28,34)/t21-/m0/s1
InChIKeyPTKKQVWDIQFTOK-NRFANRHFSA-N
MW525.59 g/mol
LogP2.21
Rot. Bonds9

About ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 40624346) has the molecular formula C25H27N5O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
PubChem CID40624346
Molecular FormulaC25H27N5O6S
Molecular Weight525.59 g/mol
Exact Mass525.17
IUPAC Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
InChIInChI=1S/C25H27N5O6S/c1-4-36-18(32)12-28-24(34)21(15-5-7-17(31)8-6-15)30(16-10-13(2)9-14(3)11-16)25(35)22-19(26)20(23(27)33)29-37-22/h5-11,21,31H,4,12,26H2,1-3H3,(H2,27,33)(H,28,34)/t21-/m0/s1
InChIKeyPTKKQVWDIQFTOK-NRFANRHFSA-N
XLogP2.21
TPSA177.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177437
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177628
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40624347
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40648862
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]amino]acetate
CID 3185360
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185399
4-amino-5-N-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188810
4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate (CID 40624346) is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate?
The InChIKey is PTKKQVWDIQFTOK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O6S/c1-4-36-18(32)12-28-24(34)21(15-5-7-17(31)8-6-15)30(16-10-13(2)9-14(3)11-16)25(35)22-19(26)20(23(27)33)29-37-22/h5-11,21,31H,4,12,26H2,1-3H3,(H2,27,33)(H,28,34)/t21-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate?
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 525.59 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 40624346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).