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(2R)-2-(4-Hydroxyphenyl)Glycyl-N-[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-6-Yl]-(2R)-2-(4-Hydroxyphenyl)Glycinamide
CAS: 188112-75-6 | C24H26N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
188112-75-6
Molecular Formula:
C24H26N4O7S
Molecular Mass:
514.56 g/mol
Names and Synonyms:
(2R)-2-(4-Hydroxyphenyl)Glycyl-N-[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-6-Yl]-(2R)-2-(4-Hydroxyphenyl)Glycinamide
Glycinamide, (2R)-2-(4-hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-, (2R)-
(2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChI:
InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/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 | 514.56 g/mol | CAS Common Chemistry |
| 514.5600000000003 g/mol | RDKit | |
| 514.1522201719999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)C(N)C3=CC=C(O)C=C3)C4=CC=C(O)C=C4)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IWGQIIQKNORCPQ-OSAVLUCMSA-N | CAS Common Chemistry |
| Name | (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 189.26999999999998 Ų | RDKit |
| LogP | 2.2674 | RDKit |
| Molar Refractivity | 133.5264 | RDKit |
