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Cilastatin
CAS: 82009-34-5 | C16H26N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82009-34-5
Molecular Formula:
C16H26N2O5S
Molecular Mass:
358.46 g/mol
Names and Synonyms:
Cilastatin
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
Cilastatin
Cilastin
Identifiers:
SMILES:
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCSC[C@H](N)C(=O)O)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.46 g/mol | CAS Common Chemistry |
| 358.46000000000004 g/mol | RDKit | |
| 358.1562429319999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CCCCCSCC(N)C(=O)O)NC(=O)C1CC1(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N | CAS Common Chemistry |
| Name | Cilastatin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.21 Ų | RDKit |
| LogP | 2.2729 | RDKit |
| Molar Refractivity | 94.45780000000006 | RDKit |
