3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid

C49H48F4N6O18S — CID 90834205

IUPAC3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid
SMILESCc1ccc(C(=O)NC(CC(=O)O)C(=O)CF)cc1.O=C(O)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)CF.O=C(O)CC(NC(=O)c1cccc(C(=O)O)c1)C(=O)CF.O=C(O)CC(NC(=O)c1nccs1)C(=O)CF
InChIInChI=1S/C14H13FN2O4.C13H12FNO6.C13H14FNO4.C9H9FN2O4S/c15-7-12(18)10(6-13(19)20)17-14(21)11-5-8-3-1-2-4-9(8)16-11;14-6-10(16)9(5-11(17)18)15-12(19)7-2-1-3-8(4-7)13(20)21;1-8-2-4-9(5-3-8)13(19)15-10(6-12(17)18)11(16)7-14;10-4-6(13)5(3-7(14)15)12-8(16)9-11-1-2-17-9/h1-5,10,16H,6-7H2,(H,17,21)(H,19,20);1-4,9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);2-5,10H,6-7H2,1H3,(H,15,19)(H,17,18);1-2,5H,3-4H2,(H,12,16)(H,14,15)
InChIKeyILXPLKYGTOBAEF-UHFFFAOYSA-N
MW1117.01 g/mol
LogP3.14
Rot. Bonds25

About 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid

3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid (PubChem CID 90834205) has the molecular formula C49H48F4N6O18S and a molecular weight of 1117.01 g/mol. Its IUPAC name is 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid
PubChem CID90834205
Molecular FormulaC49H48F4N6O18S
Molecular Weight1117.01 g/mol
Exact Mass1116.27
IUPAC Name3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid
SMILESCc1ccc(C(=O)NC(CC(=O)O)C(=O)CF)cc1.O=C(O)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)CF.O=C(O)CC(NC(=O)c1cccc(C(=O)O)c1)C(=O)CF.O=C(O)CC(NC(=O)c1nccs1)C(=O)CF
InChIInChI=1S/C14H13FN2O4.C13H12FNO6.C13H14FNO4.C9H9FN2O4S/c15-7-12(18)10(6-13(19)20)17-14(21)11-5-8-3-1-2-4-9(8)16-11;14-6-10(16)9(5-11(17)18)15-12(19)7-2-1-3-8(4-7)13(20)21;1-8-2-4-9(5-3-8)13(19)15-10(6-12(17)18)11(16)7-14;10-4-6(13)5(3-7(14)15)12-8(16)9-11-1-2-17-9/h1-5,10,16H,6-7H2,(H,17,21)(H,19,20);1-4,9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);2-5,10H,6-7H2,1H3,(H,15,19)(H,17,18);1-2,5H,3-4H2,(H,12,16)(H,14,15)
InChIKeyILXPLKYGTOBAEF-UHFFFAOYSA-N
XLogP3.14
TPSA399.86 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.01
LogP ≤ 53.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid with MolForge

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Related Compounds

4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158617233
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
CID 164951171
4-[(1S)-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306503
4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306529
2-[(2S)-2-[[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 155449812
4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid
CID 156490680
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide
CID 159348168
2-[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 166042096
2-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 166042120
2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 167596289
2-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid
CID 176369815
2-[(2R)-3-[bis[(4-methylphenyl)methyl]amino]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 9830018

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid?
The IUPAC name of 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid (CID 90834205) is 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid.
What is the SMILES notation for 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid?
The canonical SMILES for 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid is Cc1ccc(C(=O)NC(CC(=O)O)C(=O)CF)cc1.O=C(O)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)CF.O=C(O)CC(NC(=O)c1cccc(C(=O)O)c1)C(=O)CF.O=C(O)CC(NC(=O)c1nccs1)C(=O)CF.
What is the InChIKey of 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid?
The InChIKey is ILXPLKYGTOBAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4.C13H12FNO6.C13H14FNO4.C9H9FN2O4S/c15-7-12(18)10(6-13(19)20)17-14(21)11-5-8-3-1-2-4-9(8)16-11;14-6-10(16)9(5-11(17)18)15-12(19)7-2-1-3-8(4-7)13(20)21;1-8-2-4-9(5-3-8)13(19)15-10(6-12(17)18)11(16)7-14;10-4-6(13)5(3-7(14)15)12-8(16)9-11-1-2-17-9/h1-5,10,16H,6-7H2,(H,17,21)(H,19,20);1-4,9H,5-6H2,(H,15,19)(H,17,18)(H,20,21);2-5,10H,6-7H2,1H3,(H,15,19)(H,17,18);1-2,5H,3-4H2,(H,12,16)(H,14,15).
What are the key properties of 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid?
3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid has a molecular weight of 1117.01 g/mol, XLogP of 3.14, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 90834205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).