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

C31H34N2O9S2 — CID 59073798

IUPAC5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(CSCC(=O)[C@H](CC(=O)O)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H34N2O9S2/c1-31(2,3)22-10-6-20(7-11-22)17-43-18-27(35)25(15-28(36)37)33-29(38)21-8-4-19(5-9-21)16-32-44(41,42)23-12-13-26(34)24(14-23)30(39)40/h4-14,25,32,34H,15-18H2,1-3H3,(H,33,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKeyDQVZQPRFPDYIFN-VWLOTQADSA-N
MW642.75 g/mol
LogP3.94
Rot. Bonds14

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

5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 59073798) has the molecular formula C31H34N2O9S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID59073798
Molecular FormulaC31H34N2O9S2
Molecular Weight642.75 g/mol
Exact Mass642.17
IUPAC Name5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(CSCC(=O)[C@H](CC(=O)O)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H34N2O9S2/c1-31(2,3)22-10-6-20(7-11-22)17-43-18-27(35)25(15-28(36)37)33-29(38)21-8-4-19(5-9-21)16-32-44(41,42)23-12-13-26(34)24(14-23)30(39)40/h4-14,25,32,34H,15-18H2,1-3H3,(H,33,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKeyDQVZQPRFPDYIFN-VWLOTQADSA-N
XLogP3.94
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774933
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
CID 59073840
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid
CID 20774815
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 55843166
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55854236

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 59073798) is 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is CC(C)(C)c1ccc(CSCC(=O)[C@H](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-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is DQVZQPRFPDYIFN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N2O9S2/c1-31(2,3)22-10-6-20(7-11-22)17-43-18-27(35)25(15-28(36)37)33-29(38)21-8-4-19(5-9-21)16-32-44(41,42)23-12-13-26(34)24(14-23)30(39)40/h4-14,25,32,34H,15-18H2,1-3H3,(H,33,38)(H,36,37)(H,39,40)/t25-/m0/s1.
What are the key properties of 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 642.75 g/mol, XLogP of 3.94, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59073798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).