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Molecule
(4-Nitrophenyl)Methyl (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[2-[[[[[(4-Nitrophenyl)Methoxy]Carbonyl]Amino]Methylene]Amino]Ethyl]Thio]-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate
CAS: 98367-45-4 · C27H27N5O10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98367-45-4
- Molecular Formula
- C27H27N5O10S
- Molecular Mass
- 613.61 g/mol
Identifiers
CAS Registry Number
98367-45-4
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCN=CN=C(O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChI Key
SELONUMJDJVVJG-FQQGMQMYSA-N
InChI
InChI=1S/C27H27N5O10S/c1-16(33)23-21-12-22(24(30(21)25(23)34)26(35)41-13-17-2-6-19(7-3-17)31(37)38)43-11-10-28-15-29-27(36)42-14-18-4-8-20(9-5-18)32(39)40/h2-9,15-16,21,23,33H,10-14H2,1H3,(H,28,29,36)/t16-,21-,23-/m1/s1
Names and Synonyms
- (4-Nitrophenyl)Methyl (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[2-[[[[[(4-Nitrophenyl)Methoxy]Carbonyl]Amino]Methylene]Amino]Ethyl]Thio]-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate Systematic Name
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-, (4-nitrophenyl)methyl ester, (5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-, (4-nitrophenyl)methyl ester, [5R-[5α,6α(R*)]]- Synonym
- (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 613.61 g/mol | CAS Common Chemistry |
| 613.6050000000002 g/mol | RDKit | |
| 613.605 g/mol | RDKit | |
| 613.598 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)NC=NCCSC2=C(C(=O)OCC3=CC=C(C=C3)N(=O)=O)N4C(=O)C(C(O)C)C4C2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H27N5O10S/c1-16(33)23-21-12-22(24(30(21)25(23)34)26(35)41-13-17-2-6-19(7-3-17)31(37)38)43-11-10-28-15-29-27(36)42-14-18-4-8-20(9-5-18)32(39)40/h2-9,15-16,21,23,33H,10-14H2,1H3,(H,28,29,36)/t16-,21-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SELONUMJDJVVJG-FQQGMQMYSA-N | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 207.29999999999998 Ų | RDKit |
| 207.3 Ų | RDKit | |
| 222.69 Ų | chempirical lib | |
| LogP | 3.2616000000000014 | RDKit |
| 3.2616 | RDKit | |
| Molar Refractivity | 154.10639999999975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 613.147863064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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 = 613.61 g/mol. Edit any field — others recompute live.
