Home > Compound List > Compound details
72528-40-6 molecular structure
click picture or here to close

(6R,7R)-7-[(2R)-2-[(2R)-2-amino-2-phenylacetamido]-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 176572
Molecular Formular: C24H24N4O5S
Molecular Mass: 480.53616
Monoisotopic Mass: 480.14674089
SMILES and InChIs

SMILES:
c1cccc(c1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)NC(=O)[C@H](N)c1ccccc1
Canonical SMILES:
O=C([C@@H](c1ccccc1)NC(=O)[C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
InChI:
InChI=1S/C24H24N4O5S/c1-13-12-34-23-18(22(31)28(23)19(13)24(32)33)27-21(30)17(15-10-6-3-7-11-15)26-20(29)16(25)14-8-4-2-5-9-14/h2-11,16-18,23H,12,25H2,1H3,(H,26,29)(H,27,30)(H,32,33)/t16-,17-,18-,23-/m1/s1
InChIKey:
KXWHDOPHWKBQHB-YTSMVRMISA-N

Cite this record

CBID:176572 http://www.chembase.cn/molecule-176572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-[(2R)-2-[(2R)-2-amino-2-phenylacetamido]-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
(6R,7R)-7-[(2R)-2-[(2R)-2-amino-2-phenylacetamido]-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms
(6R-trans)-D-2-Phenylglycyl-N-(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-D-2-phenylglycinamide
Phenylglycylcefalexin
D-Phenylglycyl Cephalexin
CAS Number
72528-40-6
PubChem SID
164232482
PubChem CID
71751622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P327140 external link Add to cart
PubChem 71751622 external link
Data Source Data ID Price
TRC
P327140 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.400795  H Acceptors
H Donor LogD (pH = 5.5) -1.3107866 
LogD (pH = 7.4) -1.5650032  Log P -1.3136784 
Molar Refractivity 126.135 cm3 Polarizability 49.091145 Å3
Polar Surface Area 141.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P327140 external link
D-Phenylglycyl Cephalexin is an impurity of Cephalexin (C256800).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hendrix, C. et al.: Arch. Pharm., 327, 215 (1994)
  • • Olsen, B.A. eyt al.: J. Chrom., 648, 165 (1994)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle