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Molecule
Glycinamide, (2R)-2-(4-Hydroxyphenyl)Glycyl-(2S)-2-[(2R,4S)-4-Carboxy-5,5-Dimethyl-2-Thiazolidinyl]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)-
CAS: 73590-06-4 · C32H38N6O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73590-06-4
- Molecular Formula
- C32H38N6O10S2
- Molecular Mass
- 730.82 g/mol
Identifiers
CAS Registry Number
73590-06-4
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@@H]3N[C@@H](C(=O)O)C(C)(C)S3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChI Key
GERXQFMVSQUXHT-BOUYBQKTSA-N
InChI
InChI=1S/C32H38N6O10S2/c1-31(2)21(29(45)46)37-26(49-31)19(35-23(41)17(33)13-5-9-15(39)10-6-13)25(43)34-18(14-7-11-16(40)12-8-14)24(42)36-20-27(44)38-22(30(47)48)32(3,4)50-28(20)38/h5-12,17-22,26,28,37,39-40H,33H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)(H,45,46)(H,47,48)/t17-,18-,19-,20-,21+,22+,26-,28-/m1/s1
Names and Synonyms
- Glycinamide, (2R)-2-(4-Hydroxyphenyl)Glycyl-(2S)-2-[(2R,4S)-4-Carboxy-5,5-Dimethyl-2-Thiazolidinyl]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)- Synonym
- Glycinamide, (2R)-2-(4-hydroxyphenyl)glycyl-(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]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)- Synonym
- Glycinamide, D-2-(4-hydroxyphenyl)glycyl-L-2-(4-carboxy-5,5-dimethyl-2-thiazolidinyl)glycyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-(4-hydroxyphenyl)-, [2(2R-trans),3[2S-(2α,5α,6β)]]- Synonym
- Amoxicillin dimer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 730.82 g/mol | CAS Common Chemistry |
| 730.8220000000002 g/mol | RDKit | |
| 730.822 g/mol | RDKit | |
| 730.808 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NC(SC1(C)C)C(NC(=O)C(N)C2=CC=C(O)C=C2)C(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)O)C5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C32H38N6O10S2/c1-31(2)21(29(45)46)37-26(49-31)19(35-23(41)17(33)13-5-9-15(39)10-6-13)25(43)34-18(14-7-11-16(40)12-8-14)24(42)36-20-27(44)38-22(30(47)48)32(3,4)50-28(20)38/h5-12,17-22,26,28,37,39-40H,33H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)(H,45,46)(H,47,48)/t17-,18-,19-,20-,21+,22+,26-,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GERXQFMVSQUXHT-BOUYBQKTSA-N | CAS Common Chemistry |
| Name | Glycinamide, (2R)-2-(4-hydroxyphenyl)glycyl-(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]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)- | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 271.19 Ų | RDKit |
| LogP | 2.4868000000000006 | RDKit |
| 2.4868 | RDKit | |
| Molar Refractivity | 187.3956999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 730.2090834160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 730.82 g/mol. Edit any field — others recompute live.
