chempirical

Doripenem hydrate

C15H26N4O7S2CAS 364622-82-2438.51 g/mol

Open in Covalent MOL file
OHONOHOSNHHNSH2NOOH2O
AlcoholAlkeneAmideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C15H26N4O7S2
Molar mass
438.51 g/mol
Exact mass
438.1243 Da
logP
-2.43Crippen estimate
Polar surface area
193.6 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
364622-82-2
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.O
InChIKey
NTUBEBXBDGKBTJ-WGLOMNHJSA-N
InChI
InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1

Weigh it out

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

Names and synonyms

3 names
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, hydrate (1:1), (4R,5S,6S)-
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)-
  • Doripenem monohydrate

Work with Doripenem hydrate

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

Doripenem148016-81-395 % similar Meropenem trihydrate119478-56-767 % similar Meropenem96036-03-263 % similar Ertapenem153832-46-351 % similar Tebipenem161715-21-549 % similar Ertapenem sodium153773-82-141 % similar Biapenem120410-24-438 % similar Faropenem106560-14-936 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook