Back to Search
Cilastatin Sodium
CAS: 81129-83-1 | C16H26N2NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81129-83-1
Molecular Formula:
C16H26N2NaO5S
Molecular Mass:
381.45 g/mol
Names and Synonyms:
Cilastatin Sodium
2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, sodium salt (1:1), (2Z)-
2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, monosodium salt, [R-[R*,S*-(Z)]]-
2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, monosodium salt, (2Z)-
MK 791
L 642957
Cilastatin sodium
Cilastatin sodium salt
Identifiers:
SMILES:
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCSC[C@H](N)C(=O)O)C(=O)O.[Na]
InChI:
InChI=1S/C16H26N2O5S.Na/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 | 381.45 g/mol | CAS Common Chemistry |
| 381.45000000000005 g/mol | RDKit | |
| 381.1460122119999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(=CCCCCSCC(N)C(=O)O)NC(=O)C1CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H26N2O5S.Na/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=IGDRTAHEVZZRHT-QBNHLFMHSA-N | CAS Common Chemistry |
| Name | Cilastatin sodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 1.8921 | RDKit |
| Molar Refractivity | 100.21180000000007 | RDKit |
