3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid

C30H30N4O8S — CID 53311958

IUPAC3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid
SMILESCCCc1oc(C(=O)NC(c2ccccc2)C(O)C(=O)O)cc1Cc1cnc(-c2ccccc2S(=O)(=O)NC(C)=O)cn1
InChIInChI=1S/C30H30N4O8S/c1-3-9-24-20(15-25(42-24)29(37)33-27(28(36)30(38)39)19-10-5-4-6-11-19)14-21-16-32-23(17-31-21)22-12-7-8-13-26(22)43(40,41)34-18(2)35/h4-8,10-13,15-17,27-28,36H,3,9,14H2,1-2H3,(H,33,37)(H,34,35)(H,38,39)
InChIKeyZFIPHZXJTNAOGY-UHFFFAOYSA-N
MW606.66 g/mol
LogP3.02
Rot. Bonds12

About 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid

3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid (PubChem CID 53311958) has the molecular formula C30H30N4O8S and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid
PubChem CID53311958
Molecular FormulaC30H30N4O8S
Molecular Weight606.66 g/mol
Exact Mass606.18
IUPAC Name3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid
SMILESCCCc1oc(C(=O)NC(c2ccccc2)C(O)C(=O)O)cc1Cc1cnc(-c2ccccc2S(=O)(=O)NC(C)=O)cn1
InChIInChI=1S/C30H30N4O8S/c1-3-9-24-20(15-25(42-24)29(37)33-27(28(36)30(38)39)19-10-5-4-6-11-19)14-21-16-32-23(17-31-21)22-12-7-8-13-26(22)43(40,41)34-18(2)35/h4-8,10-13,15-17,27-28,36H,3,9,14H2,1-2H3,(H,33,37)(H,34,35)(H,38,39)
InChIKeyZFIPHZXJTNAOGY-UHFFFAOYSA-N
XLogP3.02
TPSA188.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 66757641
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66870073
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
CID 66758550
1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
CID 87185283
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 87218862
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 58102914
(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66758847
5-bromo-N-(2-ethyl-1-phenylbutyl)furan-2-carboxamide
CID 63524768
N-(2-hydroxyphenyl)sulfonylacetamide
CID 130032595

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid (CID 53311958) is 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid is CCCc1oc(C(=O)NC(c2ccccc2)C(O)C(=O)O)cc1Cc1cnc(-c2ccccc2S(=O)(=O)NC(C)=O)cn1.
What is the InChIKey of 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid?
The InChIKey is ZFIPHZXJTNAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O8S/c1-3-9-24-20(15-25(42-24)29(37)33-27(28(36)30(38)39)19-10-5-4-6-11-19)14-21-16-32-23(17-31-21)22-12-7-8-13-26(22)43(40,41)34-18(2)35/h4-8,10-13,15-17,27-28,36H,3,9,14H2,1-2H3,(H,33,37)(H,34,35)(H,38,39).
What are the key properties of 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid?
3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid has a molecular weight of 606.66 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 53311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).