chempirical

Protected meropenem

C32H35N5O11SCAS 96036-02-1697.72 g/mol

Open in Covalent MOL file
ONSNOON+OO−ONOON+OO−HO
AlcoholAlkeneAmideCarbamateEsterLactamNitroSulfide

Properties

Molecular formula
C32H35N5O11S
Molar mass
697.72 g/mol
Exact mass
697.2054 Da
logP
3.22Crippen estimate
Polar surface area
203.0 Ų
H-bond donors / acceptors
1 / 12
Rotatable bonds
11
Stereocentres
R, S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
96036-02-1
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N(C)C)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
InChIKey
PJGGEFUAFDAJJT-ALUDVLAQSA-N
InChI
InChI=1S/C32H35N5O11S/c1-17-26-25(18(2)38)30(40)35(26)27(31(41)47-15-19-5-9-21(10-6-19)36(43)44)28(17)49-23-13-24(29(39)33(3)4)34(14-23)32(42)48-16-20-7-11-22(12-8-20)37(45)46/h5-12,17-18,23-26,38H,13-16H2,1-4H3/t17-,18-,23+,24+,25-,26-/m1/s1

Weigh it out

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

Work with Protected meropenem

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

(4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate90776-59-355 % similar (2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine96034-64-954 % similar (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate98367-45-444 % similar (4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate74288-40-742 % similar Meropenem96036-03-241 % similar Meropenem trihydrate119478-56-740 % similar (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate491878-06-939 % similar Tebipenem pivoxil161715-24-838 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook