Cilastatin

C₁₆H₂₆N₂O₅SCAS 82009-34-5358.45 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₁₆H₂₆N₂O₅S
Molar mass: 358.45 g/mol
Exact mass: 358.1562 Da
logP: 2.27Crippen estimate
Polar surface area: 133.2 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 11
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cilastatin sodium81129-83-1Salt Imipenem-cilastatin mixt.92309-29-0Salt

Similar compounds

(2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid877674-77-661 % similar Fudosteine13189-98-541 % similar S-2-Hydroxyethyl-L-cysteine6367-98-238 % similar DL-Lanthionine3183-08-237 % similar Djenkolic acid498-59-936 % similar 2,2-Dimethyl cyclopropyl carboxylic acid75885-59-535 % 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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