ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate

C23H21F2N5O5S — CID 40624270

IUPACethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O5S/c1-2-35-16(31)11-28-22(33)19(12-3-5-13(24)6-4-12)30(15-9-7-14(25)8-10-15)23(34)20-17(26)18(21(27)32)29-36-20/h3-10,19H,2,11,26H2,1H3,(H2,27,32)(H,28,33)/t19-/m1/s1
InChIKeyQJYCGISZHNCDKF-LJQANCHMSA-N
MW517.51 g/mol
LogP2.17
Rot. Bonds9

About ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate (PubChem CID 40624270) has the molecular formula C23H21F2N5O5S and a molecular weight of 517.51 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
PubChem CID40624270
Molecular FormulaC23H21F2N5O5S
Molecular Weight517.51 g/mol
Exact Mass517.12
IUPAC Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O5S/c1-2-35-16(31)11-28-22(33)19(12-3-5-13(24)6-4-12)30(15-9-7-14(25)8-10-15)23(34)20-17(26)18(21(27)32)29-36-20/h3-10,19H,2,11,26H2,1H3,(H2,27,32)(H,28,33)/t19-/m1/s1
InChIKeyQJYCGISZHNCDKF-LJQANCHMSA-N
XLogP2.17
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185399
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)-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-thiophen-2-ylacetyl]amino]acetate
CID 40624380
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)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188866
4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188835
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-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188868
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308227
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-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate (CID 40624270) is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
The InChIKey is QJYCGISZHNCDKF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F2N5O5S/c1-2-35-16(31)11-28-22(33)19(12-3-5-13(24)6-4-12)30(15-9-7-14(25)8-10-15)23(34)20-17(26)18(21(27)32)29-36-20/h3-10,19H,2,11,26H2,1H3,(H2,27,32)(H,28,33)/t19-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate?
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate has a molecular weight of 517.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate is sourced from PubChem (CID 40624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).