CAS 62893-19-0|(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0...

General Information

Structure

Molecular Formula

C₂₅H₂₇N₉O₈S₂

Molecular Mass

645.66738

Exact Mass

645.14240087

Charge

InChI

InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1

InChIKey

GCFBRXLSHGKWDP-XCGNWRKASA-N

Canonic Smiles

CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C

Isomeric Smiles

C1(=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N1C(=O)C(=O)N(CC1)CC)C(=O)O)CSc1nnnn1C

Calculated Properties

JChem

Acid pKa

3.3837204

H Acceptors

H Donor

LogD (pH = 5.5)

-3.0036721

LogD (pH = 7.4)

-4.3111243

Log P

-0.9004894

Molar Refractivity

169.0571

Polarizability

59.325363

Polar Surface Area

220.26

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC Traditional name

(6R,7R)-7-[(2R)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Synonyms

CefoperazoneCefobid

Names and Identifiers

Registration numbers

PubChem CID

44187

PubChem SID

162038174

CAS Number

62893-19-0

Registration numbers

Properties