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Molecule
1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid, 3-[[(3S,5S)-5-[[(Aminosulfonyl)Amino]Methyl]-3-Pyrrolidinyl]Thio]-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-, Hydrate (1:1), (4R,5S,6S)-
CAS: 364622-82-2 · C15H26N4O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 364622-82-2
- Molecular Formula
- C15H26N4O7S2
- Molecular Mass
- 438.53 g/mol
Identifiers
CAS Registry Number
364622-82-2
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.O
InChI Key
NTUBEBXBDGKBTJ-WGLOMNHJSA-N
InChI
InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1
Names and Synonyms
- 1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid, 3-[[(3S,5S)-5-[[(Aminosulfonyl)Amino]Methyl]-3-Pyrrolidinyl]Thio]-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-, Hydrate (1:1), (4R,5S,6S)- Systematic Name
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, hydrate (1:1), (4R,5S,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)- Synonym
- Doripenem hydrate Synonym
- Doripenem monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.53 g/mol | CAS Common Chemistry |
| 438.52800000000025 g/mol | RDKit | |
| 438.528 g/mol | RDKit | |
| 438.514 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(SC2CNC(CNS(=O)(=O)N)C2)C(C)C3N1C(=O)C3C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTUBEBXBDGKBTJ-WGLOMNHJSA-N | CAS Common Chemistry |
| Name | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, hydrate (1:1), (4R,5S,6S)- | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 193.56 Ų | RDKit |
| LogP | -2.427799999999996 | RDKit |
| -2.4278 | RDKit | |
| Molar Refractivity | 102.14100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 438.1242911719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 438.53 g/mol. Edit any field — others recompute live.
