3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid

C23H23N3O8S3 — CID 20774815

IUPAC3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(O)c2)s1)C(=O)CSCc1cccnc1
InChIInChI=1S/C23H23N3O8S3/c27-18-5-4-16(8-19(18)28)37(33,34)25-11-15-3-6-21(36-15)23(32)26-17(9-22(30)31)20(29)13-35-12-14-2-1-7-24-10-14/h1-8,10,17,25,27-28H,9,11-13H2,(H,26,32)(H,30,31)
InChIKeyMUAOZPYOHZBJSK-UHFFFAOYSA-N
MW565.65 g/mol
LogP2.11
Rot. Bonds13

About 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid

3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid (PubChem CID 20774815) has the molecular formula C23H23N3O8S3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid
PubChem CID20774815
Molecular FormulaC23H23N3O8S3
Molecular Weight565.65 g/mol
Exact Mass565.06
IUPAC Name3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(O)c2)s1)C(=O)CSCc1cccnc1
InChIInChI=1S/C23H23N3O8S3/c27-18-5-4-16(8-19(18)28)37(33,34)25-11-15-3-6-21(36-15)23(32)26-17(9-22(30)31)20(29)13-35-12-14-2-1-7-24-10-14/h1-8,10,17,25,27-28H,9,11-13H2,(H,26,32)(H,30,31)
InChIKeyMUAOZPYOHZBJSK-UHFFFAOYSA-N
XLogP2.11
TPSA182.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
CID 10232330
3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 10209949
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073798
5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid
CID 20774890
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
3-amino-4-hydroxy-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60895708
N-propan-2-yl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109058145
3-(benzylsulfamoyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 34424924
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 59954271
N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide
CID 59073823
(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 23645265

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid?
The IUPAC name of 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid (CID 20774815) is 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid.
What is the SMILES notation for 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid?
The canonical SMILES for 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid is O=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(O)c2)s1)C(=O)CSCc1cccnc1.
What is the InChIKey of 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid?
The InChIKey is MUAOZPYOHZBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8S3/c27-18-5-4-16(8-19(18)28)37(33,34)25-11-15-3-6-21(36-15)23(32)26-17(9-22(30)31)20(29)13-35-12-14-2-1-7-24-10-14/h1-8,10,17,25,27-28H,9,11-13H2,(H,26,32)(H,30,31).
What are the key properties of 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid?
3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid has a molecular weight of 565.65 g/mol, XLogP of 2.11, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid is sourced from PubChem (CID 20774815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).