methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

C22H21F3N4O6S2 — CID 88930687

IUPACmethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)Cc2cccc(O)c2)nc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O6S2/c1-35-20(34)13(10-26-18(32)14-6-3-7-36-14)27-19(33)16-17(22(23,24)25)29-21(37-16)28-15(31)9-11-4-2-5-12(30)8-11/h2,4-6,8,13,30H,3,7,9-10H2,1H3,(H,26,32)(H,27,33)(H,28,29,31)/t13-/m0/s1
InChIKeyFCSPSNGGTDUMRV-ZDUSSCGKSA-N
MW558.56 g/mol
LogP2.46
Rot. Bonds9

About methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88930687) has the molecular formula C22H21F3N4O6S2 and a molecular weight of 558.56 g/mol. Its IUPAC name is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID88930687
Molecular FormulaC22H21F3N4O6S2
Molecular Weight558.56 g/mol
Exact Mass558.09
IUPAC Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)Cc2cccc(O)c2)nc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O6S2/c1-35-20(34)13(10-26-18(32)14-6-3-7-36-14)27-19(33)16-17(22(23,24)25)29-21(37-16)28-15(31)9-11-4-2-5-12(30)8-11/h2,4-6,8,13,30H,3,7,9-10H2,1H3,(H,26,32)(H,27,33)(H,28,29,31)/t13-/m0/s1
InChIKeyFCSPSNGGTDUMRV-ZDUSSCGKSA-N
XLogP2.46
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88930686
methyl 3-benzamido-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897898
methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898077
methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897882
methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159319847
(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 88931087
methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 160627297
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
2-(3-hydroxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 55220652
2-(3-hydroxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 62727102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88930687) is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1sc(NC(=O)Cc2cccc(O)c2)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is FCSPSNGGTDUMRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N4O6S2/c1-35-20(34)13(10-26-18(32)14-6-3-7-36-14)27-19(33)16-17(22(23,24)25)29-21(37-16)28-15(31)9-11-4-2-5-12(30)8-11/h2,4-6,8,13,30H,3,7,9-10H2,1H3,(H,26,32)(H,27,33)(H,28,29,31)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 558.56 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88930687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).