chempirical

Cilastatin

C16H26N2O5SCAS 82009-34-5358.45 g/mol

Open in Covalent MOL file
ONHSNH2OHOOOH
AlkeneCarboxylic acidPrimary amineSulfide

Properties

Molecular formula
C16H26N2O5S
Molar mass
358.45 g/mol
Exact mass
358.1562 Da
logP
2.27Crippen estimate
Polar surface area
133.2 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
11
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
82009-34-5
SMILES
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey
DHSUYTOATWAVLW-WFVMDLQDSA-N
InChI
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-
  • 2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, [R-[R*,S*-(Z)]]-
  • (2Z)-7-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid
  • Cilastin

Work with Cilastatin

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

(2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid877674-77-661 % similar Imipenem-cilastatin mixt.92309-29-060 % similar Cilastatin sodium81129-83-150 % similar Fudosteine13189-98-541 % similar Dl-lanthionine3183-08-237 % similar Djenkolic acid498-59-936 % similar S-Allylcysteine21593-77-134 % similar 3-[(1,1-Dimethylethyl)dithio]-L-alanine30044-51-034 % similar

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

Elsewhere

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