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Molecule
Cilastatin Sodium
CAS: 81129-83-1 · C16H26N2NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81129-83-1
- Molecular Formula
- C16H26N2NaO5S
- Molecular Mass
- 381.45 g/mol
Identifiers
CAS Registry Number
81129-83-1
SMILES
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCSC[C@H](N)C(=O)O)C(=O)O.[Na]
InChI Key
IGDRTAHEVZZRHT-QBNHLFMHSA-N
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
Names and Synonyms
- Cilastatin Sodium Synonym
- 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, sodium salt (1:1), (2Z)- Synonym
- 2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, monosodium salt, [R-[R*,S*-(Z)]]- Synonym
- 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, monosodium salt, (2Z)- Synonym
- MK 791 Synonym
- L 642957 Synonym
- Cilastatin sodium Synonym
- Cilastatin sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.45 g/mol | CAS Common Chemistry |
| 381.45000000000005 g/mol | RDKit | |
| 382.451 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 381.1460122119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 381.45 g/mol. Edit any field — others recompute live.
