chempirical

Sultamicillin

C25H30N4O9S2CAS 76497-13-7594.65 g/mol

Open in Covalent MOL file
SNHOH2NONOOOONOSOO
AcetalAmideEsterLactamPrimary amineSulfideSulfone

Properties

Molecular formula
C25H30N4O9S2
Molar mass
594.65 g/mol
Exact mass
594.1454 Da
logP
0.25Crippen estimate
Polar surface area
186.0 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
7
Stereocentres
R, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
76497-13-7
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey
OPYGFNJSCUDTBT-PMLPCWDUSA-N
InChI
InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, [[[(2S,5R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methyl ester, (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [[(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)carbonyl]oxy]methyl ester, S,S-dioxide, [2S-[2α(2R*,5S*),5α,6β(S*)]]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, [[[(2S,5R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methyl ester, (2S,5R,6R)-
  • VD 1827
  • CP 49952
  • Unacid PD
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [[(3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)carbonyl]oxy]methyl ester, [2S-[2α(2R*,5S*),5α,6β(S*)]]-
  • Unasyn

Work with Sultamicillin

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

Sultamicillin tosylate83105-70-885 % similar Bacampicillin50972-17-360 % similar Ampicillin69-53-459 % similar Lenampicillin86273-18-959 % similar Ampicillin trihydrate7177-48-257 % similar Amoxicillin26787-78-051 % similar Amoxicillin trihydrate61336-70-749 % 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)glycinamide188112-75-648 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook