chempirical

Amoxicillin dimer

C32H38N6O10S2CAS 73590-06-4730.81 g/mol

Open in Covalent MOL file
SHNONHONHOH2NOHNHOOHSOHONOOH
AmideCarboxylic acidLactamPhenolPrimary amineSecondary amineSulfide

Properties

Molecular formula
C32H38N6O10S2
Molar mass
730.81 g/mol
Exact mass
730.2091 Da
logP
2.49Crippen estimate
Polar surface area
271.2 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
11
Stereocentres
R, R, R, R, R, R, S, Sin SMILES atom order

Identifiers

CAS number
73590-06-4
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@@H]3N[C@@H](C(=O)O)C(C)(C)S3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey
GERXQFMVSQUXHT-BOUYBQKTSA-N
InChI
InChI=1S/C32H38N6O10S2/c1-31(2)21(29(45)46)37-26(49-31)19(35-23(41)17(33)13-5-9-15(39)10-6-13)25(43)34-18(14-7-11-16(40)12-8-14)24(42)36-20-27(44)38-22(30(47)48)32(3,4)50-28(20)38/h5-12,17-22,26,28,37,39-40H,33H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)(H,45,46)(H,47,48)/t17-,18-,19-,20-,21+,22+,26-,28-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Glycinamide, (2R)-2-(4-hydroxyphenyl)glycyl-(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-, (2R)-
  • Glycinamide, D-2-(4-hydroxyphenyl)glycyl-L-2-(4-carboxy-5,5-dimethyl-2-thiazolidinyl)glycyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-(4-hydroxyphenyl)-, [2(2R-trans),3[2S-(2α,5α,6β)]]-

Work with Amoxicillin dimer

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

(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)glycinamide188112-75-684 % similar Amoxicillin26787-78-076 % similar Amoxicillin trihydrate61336-70-773 % similar Amoxicillin piperazine-2,5-dione94659-47-969 % similar Ampicillin69-53-465 % similar Aspoxicillin63358-49-663 % similar Ampicillin trihydrate7177-48-263 % similar Carbenicillin4697-36-354 % similar

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

Elsewhere

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