Home > Compound List > Compound details
127554-90-9 molecular structure
click picture or here to close

(1s,4s)-4-{[(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamoyl]amino}cyclohexane-1-carboxylic acid

ChemBase ID: 163752
Molecular Formular: C24H32N4O7S
Molecular Mass: 520.59848
Monoisotopic Mass: 520.19917038
SMILES and InChIs

SMILES:
C1C[C@H](CC[C@H]1C(=O)O)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)N1C(=O)C(=C(C1)C)CC
Canonical SMILES:
CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O
InChI:
InChI=1S/C24H32N4O7S/c1-3-20-15(2)14-28(21(20)29)24(33)25-13-12-16-4-10-19(11-5-16)36(34,35)27-23(32)26-18-8-6-17(7-9-18)22(30)31/h4-5,10-11,17-18H,3,6-9,12-14H2,1-2H3,(H,25,33)(H,30,31)(H2,26,27,32)/t17-,18+
InChIKey:
MMZLACCSCMGVHL-HDICACEKSA-N

Cite this record

CBID:163752 http://www.chembase.cn/molecule-163752.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,4s)-4-{[(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamoyl]amino}cyclohexane-1-carboxylic acid
IUPAC Traditional name
(1s,4s)-4-[({4-[2-(3-ethyl-4-methyl-2-oxo-5H-pyrrole-1-carbonylamino)ethyl]benzenesulfonyl}carbamoyl)amino]cyclohexane-1-carboxylic acid
Synonyms
trans-4-[[[[[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]amino]carbonyl]amino]cyclohexanecarboxylic Acid
trans-Carboxy Glimepiride
CAS Number
127554-90-9
PubChem SID
162257887
PubChem CID
10075365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C178445 external link Add to cart
PubChem 10075365 external link
Data Source Data ID Price
TRC
C178445 external link Add to cart Please log in.
Data Source Data ID
PubChem 10075365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5112484  H Acceptors
H Donor LogD (pH = 5.5) -0.6262148 
LogD (pH = 7.4) -2.2322643  Log P 2.0562599 
Molar Refractivity 131.4955 cm3 Polarizability 51.33133 Å3
Polar Surface Area 161.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
111-115°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C178445 external link
An active metabolite of Glimepiride (G410150).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Groop, L., et al.: Diabetes Care, 15, 737 (1992)
  • • Muller, G., et al.: Diabetes, 42, 1852 (1992)
  • • Kramer, W., et al.: Biochem. Biophys. Acta, 119, 278 (1992)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle