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MFCD01318860 molecular structure
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(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid

ChemBase ID: 133704
Molecular Formular: C28H33N7O9
Molecular Mass: 611.60312
Monoisotopic Mass: 611.23397567
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C=O
Canonical SMILES:
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CCC(=O)O)Cc1nc[nH]c1)CC(=O)O
InChI:
InChI=1S/C28H33N7O9/c1-15(37)32-22(8-16-11-30-20-5-3-2-4-19(16)20)28(44)34-21(6-7-24(38)39)26(42)35-23(9-17-12-29-14-31-17)27(43)33-18(13-36)10-25(40)41/h2-5,11-14,18,21-23,30H,6-10H2,1H3,(H,29,31)(H,32,37)(H,33,43)(H,34,44)(H,35,42)(H,38,39)(H,40,41)/t18-,21-,22-,23-/m0/s1
InChIKey:
ZSZYUXBVDPGGGX-QGQQZZQASA-N

Cite this record

CBID:133704 http://www.chembase.cn/molecule-133704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
IUPAC Traditional name
(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
Synonyms
Ac-WEHD-CHO
N-Acetyl-Trp-Glu-His-Asp-al
MDL Number
MFCD01318860
PubChem SID
162227981
PubChem CID
5311140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A1466 external link Add to cart Please log in.
Data Source Data ID
PubChem 5311140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4977531  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.8964186 
LogD (pH = 7.4) -7.465679  Log P -3.609906 
Molar Refractivity 150.4352 cm3 Polarizability 59.37453 Å3
Polar Surface Area 252.54 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 mg/mL expand Show data source
Apperance
white powder expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥80% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A1466 external link
Biochem/physiol Actions
Very potent caspase 1 and 5 inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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