1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,26H,1-4,6-7H2,(H2,21,24)(H,23,29)(H,32,33)/b8-5+,14-11-/t10-,12-,18-/m1/s1

2.1.3 InChI Key

LXLDMYXULSBRCX-HZEONMFJSA-N

2.1.4 Canonical SMILES

C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(=C5NSC(=N5)N)N=O)SC3)C(=O)O)C2=O

2.1.5 Isomeric SMILES

C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=C\5/NSC(=N5)N)/N=O)SC3)C(=O)O)/C2=O

2.2 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₈O₆S₂
Molecular Weight	534.6 g/mol
XLogP3	-3.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	534.11037280 g/mol
Monoisotopic Mass	534.11037280 g/mol
Topological Polar Surface Area	250 A^2
Heavy Atom Count	36
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ceftobiprole

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