2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

C20H21F2N3O5S — CID 87797605

IUPAC2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)O)c(C(C)C)s1
InChIInChI=1S/C20H21F2N3O5S/c1-4-5-13(23-18(28)15(26)10-6-11(21)8-12(22)7-10)17(27)25-20-24-14(19(29)30)16(31-20)9(2)3/h6-9,13H,4-5H2,1-3H3,(H,23,28)(H,29,30)(H,24,25,27)/t13-/m0/s1
InChIKeyCIYZYEUFWNLMCK-ZDUSSCGKSA-N
MW453.47 g/mol
LogP3.35
Rot. Bonds9

About 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 87797605) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID87797605
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)O)c(C(C)C)s1
InChIInChI=1S/C20H21F2N3O5S/c1-4-5-13(23-18(28)15(26)10-6-11(21)8-12(22)7-10)17(27)25-20-24-14(19(29)30)16(31-20)9(2)3/h6-9,13H,4-5H2,1-3H3,(H,23,28)(H,29,30)(H,24,25,27)/t13-/m0/s1
InChIKeyCIYZYEUFWNLMCK-ZDUSSCGKSA-N
XLogP3.35
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 87479201
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 10367283
N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91577520
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 90723407
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
CID 87747397
2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 151321265
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-1,3-thiazole-5-carboxamide
CID 87904395
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]pentanamide
CID 91001589
N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91290153
N-[1-(1H-benzimidazol-2-ylamino)-1-oxopentan-2-yl]-3,5-difluorobenzamide
CID 53199846
N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91275313
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91176467

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 87797605) is 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is CCC[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)O)c(C(C)C)s1.
What is the InChIKey of 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is CIYZYEUFWNLMCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-4-5-13(23-18(28)15(26)10-6-11(21)8-12(22)7-10)17(27)25-20-24-14(19(29)30)16(31-20)9(2)3/h6-9,13H,4-5H2,1-3H3,(H,23,28)(H,29,30)(H,24,25,27)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87797605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).