ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate

C22H23N5O6S2 — CID 40624315

IUPACethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
InChIInChI=1S/C22H23N5O6S2/c1-3-33-15(28)11-25-21(30)18(14-8-5-9-34-14)27(12-6-4-7-13(10-12)32-2)22(31)19-16(23)17(20(24)29)26-35-19/h4-10,18H,3,11,23H2,1-2H3,(H2,24,29)(H,25,30)/t18-/m1/s1
InChIKeyFASXFYNYHLUBSH-GOSISDBHSA-N
MW517.59 g/mol
LogP1.96
Rot. Bonds10

About ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate (PubChem CID 40624315) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate
PubChem CID40624315
Molecular FormulaC22H23N5O6S2
Molecular Weight517.59 g/mol
Exact Mass517.11
IUPAC Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
InChIInChI=1S/C22H23N5O6S2/c1-3-33-15(28)11-25-21(30)18(14-8-5-9-34-14)27(12-6-4-7-13(10-12)32-2)22(31)19-16(23)17(20(24)29)26-35-19/h4-10,18H,3,11,23H2,1-2H3,(H2,24,29)(H,25,30)/t18-/m1/s1
InChIKeyFASXFYNYHLUBSH-GOSISDBHSA-N
XLogP1.96
TPSA166.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624378
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624380
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 3173359
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624317
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)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40652031
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3173375
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631895
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645556
4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25454181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate (CID 40624315) is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The InChIKey is FASXFYNYHLUBSH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c1-3-33-15(28)11-25-21(30)18(14-8-5-9-34-14)27(12-6-4-7-13(10-12)32-2)22(31)19-16(23)17(20(24)29)26-35-19/h4-10,18H,3,11,23H2,1-2H3,(H2,24,29)(H,25,30)/t18-/m1/s1.
What are the key properties of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate?
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate has a molecular weight of 517.59 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate is sourced from PubChem (CID 40624315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).