Cilastatin

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Systematic / IUPAC Name: (2E)-7-[(2-Amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-2-heptenoic acid

ID: Reference1008

Other Names: Cilastatin acid;
(Z)-(S)-6-Carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine;
(2Z)-7-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid;
2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-, {R-[R*,S*-(Z)]}-

Formula: C16H26N2O5S

Class: Therapeutics/Prescription Drugs

Spectral Data

Cilastatin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL
No. of Spectral Trees 1
No. of Spectra 46
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/14/2016 10:39:09 AM
View Mass Spec Data > >

Identificators

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
InChI Key DHSUYTOATWAVLW-WFVMDLQDSA-N
Canonical SMILES CC1(CC1C(=O)N/C(=C/CCCCSCC(C(=O)O)N)/C(=O)O)C
CAS 82009345
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Other Names Cilastatin acid;
(Z)-(S)-6-Carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine;
(2Z)-7-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid;
2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-, {R-[R*,S*-(Z)]}-

In Other Databases

PubChem 6435415
ChEBI CHEBI:3697
ChEMBL CHEMBL766
KEGG C01675; D07698
ChemSpider 4815612
HMDb HMDB15535
Wikipedia Cilastatin
ChemIDPlus 082009345