Bis(benzylpenicilloyl)-1,6-diaminohexane
Basic information
- CAS
21291-04-3- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCCCCCNC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C- InChIKey
WXHLWNHZNFSZNF-UHFFFAOYSA-N- Molecular formula
- C38H48N6O6S2
- Average molar mass
- 749 g/mol
- Monoisotopic mass
- 748.30767562
Overview
lactam ring opened so inactive; bivalent penicilloyl hapten; compare with penicilloyl
Names & identifiers
- Preferred name
- Bis(benzylpenicilloyl)-1,6-diaminohexane
- IUPAC
- (2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
- English name
- bis(benzylpenicilloyl)-1,6-diaminohexane
- Molecular formula
- C38H48N6O6S2
- Molecular weight
- 748.96
Names & synonyms
21291-04-3Bis(benzylpenicilloyl)-1,6-diaminohexaneRefChem:1201864-Thia-1-azabicyclo(3.2.0)heptane-2-carboxamide, N,N'-1,6-hexanediylbis(3,3-dimethyl-7-oxo-6-((phenylacetyl)amino))-, (2S-(2alpha(2'R*,5'S*,6'S*),5alpha,6beta))-(2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxamide, N,N'-1,6-hexanediylbis(3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha(2'R*,5'S*,6'S*),5alpha,6beta))-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxamide, N,N'-1,6-hexanediylbis[3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, [2S-[2α(2'R*,5'S*,6'S*),5α,6β]]- (9CI)
Database identifiers
- CAS
21291-04-3- PubChem CID
- 193573
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,280
Physicochemical properties
- Boiling point
- 1112.162 · 1112.162±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.36 · 1.360±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.306 · 13.306±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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