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

C22H23N5O5S2 — CID 40624317

IUPACethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C
InChIInChI=1S/C22H23N5O5S2/c1-3-32-15(28)11-25-21(30)18(14-9-6-10-33-14)27(13-8-5-4-7-12(13)2)22(31)19-16(23)17(20(24)29)26-34-19/h4-10,18H,3,11,23H2,1-2H3,(H2,24,29)(H,25,30)/t18-/m1/s1
InChIKeyIICNCYFALHUYST-GOSISDBHSA-N
MW501.59 g/mol
LogP2.26
Rot. Bonds9

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

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate (PubChem CID 40624317) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
PubChem CID40624317
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C
InChIInChI=1S/C22H23N5O5S2/c1-3-32-15(28)11-25-21(30)18(14-9-6-10-33-14)27(13-8-5-4-7-12(13)2)22(31)19-16(23)17(20(24)29)26-34-19/h4-10,18H,3,11,23H2,1-2H3,(H2,24,29)(H,25,30)/t18-/m1/s1
InChIKeyIICNCYFALHUYST-GOSISDBHSA-N
XLogP2.26
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(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-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624315
4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25454153
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626
4-amino-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631738
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-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
CID 40648868
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
CID 40624372
4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586554
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3173375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate (CID 40624317) is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-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)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C.
What is the InChIKey of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The InChIKey is IICNCYFALHUYST-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-3-32-15(28)11-25-21(30)18(14-9-6-10-33-14)27(13-8-5-4-7-12(13)2)22(31)19-16(23)17(20(24)29)26-34-19/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)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate has a molecular weight of 501.59 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 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)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate is sourced from PubChem (CID 40624317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).