5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

C28H28N2O9S2 — CID 20774914

IUPAC5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCc1ccc(CSCC(=O)C(CC(=O)O)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C28H28N2O9S2/c1-17-2-4-19(5-3-17)15-40-16-25(32)23(13-26(33)34)30-27(35)20-8-6-18(7-9-20)14-29-41(38,39)21-10-11-24(31)22(12-21)28(36)37/h2-12,23,29,31H,13-16H2,1H3,(H,30,35)(H,33,34)(H,36,37)
InChIKeyPFQFYJMDHHSGAV-UHFFFAOYSA-N
MW600.67 g/mol
LogP2.95
Rot. Bonds14

About 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 20774914) has the molecular formula C28H28N2O9S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID20774914
Molecular FormulaC28H28N2O9S2
Molecular Weight600.67 g/mol
Exact Mass600.12
IUPAC Name5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCc1ccc(CSCC(=O)C(CC(=O)O)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C28H28N2O9S2/c1-17-2-4-19(5-3-17)15-40-16-25(32)23(13-26(33)34)30-27(35)20-8-6-18(7-9-20)14-29-41(38,39)21-10-11-24(31)22(12-21)28(36)37/h2-12,23,29,31H,13-16H2,1H3,(H,30,35)(H,33,34)(H,36,37)
InChIKeyPFQFYJMDHHSGAV-UHFFFAOYSA-N
XLogP2.95
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 20774914) is 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is Cc1ccc(CSCC(=O)C(CC(=O)O)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is PFQFYJMDHHSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O9S2/c1-17-2-4-19(5-3-17)15-40-16-25(32)23(13-26(33)34)30-27(35)20-8-6-18(7-9-20)14-29-41(38,39)21-10-11-24(31)22(12-21)28(36)37/h2-12,23,29,31H,13-16H2,1H3,(H,30,35)(H,33,34)(H,36,37).
What are the key properties of 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 600.67 g/mol, XLogP of 2.95, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 20774914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).