Cas no 65772-67-0 (N-Piperacillinyl Ampicillin)

N-Piperacillinyl Ampicillin structure
N-Piperacillinyl Ampicillin structure
Product Name:N-Piperacillinyl Ampicillin
CAS No:65772-67-0
MF:C39H44N8O10S2
MW:848.944266319275
CID:1062944
PubChem ID:154731606
Update Time:2025-04-20

N-Piperacillinyl Ampicillin Chemical and Physical Properties

Names and Identifiers

    • N-Piperacillinyl Ampicillin
    • Nα-piperacillinyl-ampicillin
    • 6β-((R)-2-{6β-[(R)-2-(4-ethyl-2,3-dioxo-piperazine-1-carbonylamino)-2-phenyl-acetylamino]-penicillanoylamino}-2-phenyl-acetylamino)-penicillanic acid
    • AC-ASP-GLU-VAL-ASP-PNA
    • Piperacillin Impurity D
    • [2S-[2alpha[S*(2R*,5S*,6S*)],5alpha,6beta(S*)]]-6-[[[[[6-[[[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2
    • 65772-67-0
    • (2S,5R)-6-[[2-[[(2S,5R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    • (5R,6R)-6-(2-((2S,5R,6R)-6-(2-(4-Ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
    • UNII-EJ9J08QB0Y
    • 6-[[2-[[6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    • EJ9J08QB0Y
    • Inchi: 1S/C39H44N8O10S2/c1-6-44-17-18-45(33(54)32(44)53)37(57)43-22(20-15-11-8-12-16-20)28(49)42-23-30(51)46-25(38(2,3)58-34(23)46)29(50)40-21(19-13-9-7-10-14-19)27(48)41-24-31(52)47-26(36(55)56)39(4,5)59-35(24)47/h7-16,21-26,34-35H,6,17-18H2,1-5H3,(H,40,50)(H,41,48)(H,42,49)(H,43,57)(H,55,56)/t21?,22-,23?,24?,25+,26+,34-,35-/m1/s1
    • InChI Key: DPEZDVKIJPAEMF-ZPNPLLRLSA-N
    • SMILES: S1C(C)(C)[C@H](C(NC(C2C=CC=CC=2)C(NC2C(N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)=O)=O)=O)N2C(C([C@@H]12)NC([C@@H](C1C=CC=CC=1)NC(N1C(C(N(CC)CC1)=O)=O)=O)=O)=O

Computed Properties

  • Exact Mass: 848.26200
  • Monoisotopic Mass: 848.26218198g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 59
  • Rotatable Bond Count: 11
  • Complexity: 1800
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 286?2

Experimental Properties

  • PSA: 285.54000
  • LogP: 1.47950

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