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Molecule
4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3,3-Dimethyl-6-[[[[[[[3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinyl]Carbonyl]Amino]Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-, Monosodium Salt, [2S-[2Α,5Α,6Β(S*)]]-
CAS: 59798-30-0 · C22H26N6NaO9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59798-30-0
- Molecular Formula
- C22H26N6NaO9S2
- Molecular Mass
- 605.61 g/mol
Identifiers
CAS Registry Number
59798-30-0
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChI Key
SQVNWQOKZVCLBL-ZBJAFUORSA-N
InChI
InChI=1S/C22H26N6O9S2.Na/c1-22(2)14(18(31)32)28-16(30)13(17(28)38-22)23-15(29)12(11-7-5-4-6-8-11)24-19(33)25-20(34)26-9-10-27(21(26)35)39(3,36)37;/h4-8,12-14,17H,9-10H2,1-3H3,(H,23,29)(H,31,32)(H2,24,25,33,34);/t12-,13-,14+,17-;/m1./s1
Names and Synonyms
- 4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3,3-Dimethyl-6-[[[[[[[3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinyl]Carbonyl]Amino]Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-, Monosodium Salt, [2S-[2Α,5Α,6Β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[[[[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]carbonyl]amino]phenylacetyl]amino]-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 605.61 g/mol | CAS Common Chemistry |
| 605.6070000000003 g/mol | RDKit | |
| 605.607 g/mol | RDKit | |
| 606.601 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC(=O)N1C(=O)N(CC1)S(=O)(=O)C)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N6O9S2.Na/c1-22(2)14(18(31)32)28-16(30)13(17(28)38-22)23-15(29)12(11-7-5-4-6-8-11)24-19(33)25-20(34)26-9-10-27(21(26)35)39(3,36)37;/h4-8,12-14,17H,9-10H2,1-3H3,(H,23,29)(H,31,32)(H2,24,25,33,34);/t12-,13-,14+,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SQVNWQOKZVCLBL-ZBJAFUORSA-N | CAS Common Chemistry |
| Name | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[[[[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]carbonyl]amino]phenylacetyl]amino]-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]- | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 213.06999999999996 Ų | RDKit |
| 213.07 Ų | RDKit | |
| LogP | 0.34410000000000246 | RDKit |
| 0.3441 | RDKit | |
| Molar Refractivity | 146.29599999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 605.1100376920001 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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40
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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 = 605.61 g/mol. Edit any field — others recompute live.
