(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)glycinamide

C₂₄H₂₆N₄O₇SCAS 188112-75-6514.55 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam Phenol Primary amine Sulfide

Properties

Molecular formula: C₂₄H₂₆N₄O₇S
Molar mass: 514.55 g/mol
Exact mass: 514.1522 Da
logP: 2.27Crippen estimate
Polar surface area: 189.3 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 7
Stereocentres: R, R, R, R, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

188112-75-6

SMILES

CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O

InChIKey

IWGQIIQKNORCPQ-OSAVLUCMSA-N

InChI

InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1

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Names and synonyms

2 names

Glycinamide, (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]-2-(4-hydroxyphenyl)-, (2R)-
(4-Hydroxyphenyl)glycylamoxicillin, D-

Work with (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)glycinamide

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

Amoxicillin26787-78-091 % similar Amoxicillin trihydrate61336-70-787 % similar Amoxicillin dimer73590-06-484 % similar Ampicillin69-53-477 % similar Ampicillin trihydrate7177-48-273 % similar Aspoxicillin63358-49-673 % similar Carbenicillin4697-36-363 % similar Ticarcillin34787-01-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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