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Mezlocillin Impurity 15

CAT: 1299-RM-M110015-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M110015-01Size:10 mg
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CAS Number
756762-35-3
Synonyms
(2S,5R,6R) -3,3-dimethyl-6- ((R) -2- (3- (3- (methylsulfonyl) -2-oxoimidazolidine-1-carbonyl) ureido) -2-phenylacetamido) -7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula
C22H26N6O9S2
Molecular Weight
582.6
Target Alternative Name
Mezlocillin
Product Name Synonym
(2S,5R,6R) -3,3-dimethyl-6- ((R) -2- (3- (3- (methylsulfonyl) -2-oxoimidazolidine-1-carbonyl) ureido) -2-phenylacetamido) -7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical Information

(2S,5R,6R)-3,3-Dimethyl-6-((R)-2-(3-(3-(methylsulfonyl)-2-oxoimidazolidine-1-carbonyl)ureido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS Number756762-35-3
PubChem CID86280320
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)carbamoylamino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC22H26N6O9S2
Molecular Weight582.6
XLogP0
Topological Polar Surface Area236
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1200
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C
InChI
InChI=1S/C22H26N6O9S2/c1-22(2)14(18(31)32)28-16(30)13(17(28)38-22)23-15(29)12(11-7-5-4-6-8-11)24-19(33)25-20(34)26-9-10-27(21(26)35)39(3,36)37/h4-8,12-14,17H,9-10H2,1-3H3,(H,23,29)(H,31,32)(H2,24,25,33,34)/t12-,13-,14+,17-/m1/s1
InChIKey
WSHDWBRPZMDSBB-VWPFQQQWSA-N
Chemical Structure
2D Structure
2D structure of (2S,5R,6R)-3,3-Dimethyl-6-((R)-2-(3-(3-(methylsulfonyl)-2-oxoimidazolidine-1-carbonyl)ureido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS: 756762-35-3
CID: 86280320
Formula: C22H26N6O9S2
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass582.12026878
Monoisotopic Mass582.12026878
Topological Polar Surface Area236 Ų
Heavy Atom Count39
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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