(6R,7R)-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylmethyl]-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 163099098
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6R,7R)-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylmethyl]-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -6.6 |
| Molecular Formula | C19H28N4O8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPIXOIGOUJHLPG-AGNJHWRGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.271 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.208 |
| Compound Name | (6R,7R)-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylmethyl]-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.135 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5783605999999983 |
| Inchi | InChI=1S/C19H28N4O8S2/c1-19(2,13(21)18(30)31)33-7-8-6-32-15-11(14(25)23(15)12(8)17(28)29)22-10(24)5-3-4-9(20)16(26)27/h9,11,13,15H,3-7,20-21H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)(H,30,31)/t9-,11+,13+,15+/m0/s1 |
| Smiles | CC(C)([C@@H](C(=O)O)N)SCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)SC1)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients