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

C23H25N5O5S2 — CID 40624378

IUPACethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
InChIInChI=1S/C23H25N5O5S2/c1-4-33-16(29)11-26-22(31)19(15-6-5-9-34-15)28(14-8-7-12(2)13(3)10-14)23(32)20-17(24)18(21(25)30)27-35-20/h5-10,19H,4,11,24H2,1-3H3,(H2,25,30)(H,26,31)/t19-/m0/s1
InChIKeyDEZAXEHTDIHEAR-IBGZPJMESA-N
MW515.62 g/mol
LogP2.57
Rot. Bonds9

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

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate (PubChem CID 40624378) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
PubChem CID40624378
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
InChIInChI=1S/C23H25N5O5S2/c1-4-33-16(29)11-26-22(31)19(15-6-5-9-34-15)28(14-8-7-12(2)13(3)10-14)23(32)20-17(24)18(21(25)30)27-35-20/h5-10,19H,4,11,24H2,1-3H3,(H2,25,30)(H,26,31)/t19-/m0/s1
InChIKeyDEZAXEHTDIHEAR-IBGZPJMESA-N
XLogP2.57
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
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)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 3173359
4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25453909
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586740
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)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
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
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 646822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The IUPAC name of 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) is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The InChIKey is DEZAXEHTDIHEAR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-4-33-16(29)11-26-22(31)19(15-6-5-9-34-15)28(14-8-7-12(2)13(3)10-14)23(32)20-17(24)18(21(25)30)27-35-20/h5-10,19H,4,11,24H2,1-3H3,(H2,25,30)(H,26,31)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate?
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate has a molecular weight of 515.62 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate is sourced from PubChem (CID 40624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).