chempirical

Piperacillin

C23H27N5O7SCAS 61477-96-1517.56 g/mol

Open in Covalent MOL file
NNOHNONHONSOHOOO
AmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C23H27N5O7S
Molar mass
517.56 g/mol
Exact mass
517.1631 Da
Melting point
180–184 °C
logP
0.80Crippen estimate
Polar surface area
163.4 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
R, R, R, Sin SMILES atom order

Identifiers

CAS number
61477-96-1
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
InChIKey
IVBHGBMCVLDMKU-GXNBUGAJSA-N
InChI
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2α,5α,6β(S*)]]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
  • (2S,5R,6R)-6-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • Pipracil

Work with Piperacillin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Azlocillin37091-66-073 % similar Mezlocillin51481-65-368 % similar (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid63422-71-961 % similar Carbenicillin4697-36-360 % similar Ampicillin69-53-459 % similar Ampicillin trihydrate7177-48-256 % similar (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-654 % similar (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid62893-24-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook