Bis(Benzylpenicilloyl)-1,6-Diaminohexane
[CAS# 21291-04-3]

Identification

• Name: Bis(Benzylpenicilloyl)-1,6-Diaminohexane
• Synonyms: (2S,5R,6R)-N-[6-[[[(2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptan-2-Yl]-Oxomethyl]Amino]Hexyl]-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide; (2S,5R,6R)-7-Keto-N-[6-[[(2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carbonyl]Amino]Hexyl]-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide; (2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-(2-Phenylethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptan-2-Yl]Carbonylamino]Hexyl]-3,3-Dimethyl-7-Oxo-6-(2-Phenylethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide
• Molecular Formula: C₃₈H₄₈N₆O₆S₂
• Molecular Weight: 748.95
• CAS Registry Number: 21291-04-3
• SMILES: [C@H]1(N2[C@H](SC1(C)C)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NCCCCCCNC([C@@H]4N5[C@H](SC4(C)C)[C@@H](C5=O)NC(=O)CC6=CC=CC=C6)=O
• InChI: 1S/C38H48N6O6S2/c1-37(2)29(43-33(49)27(35(43)51-37)41-25(45)21-23-15-9-7-10-16-23)31(47)39-19-13-5-6-14-20-40-32(48)30-38(3,4)52-36-28(34(50)44(30)36)42-26(46)22-24-17-11-8-12-18-24/h7-12,15-18,27-30,35-36H,5-6,13-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t27-,28-,29+,30+,35-,36-/m1/s1
• InChIKey: WXHLWNHZNFSZNF-HTCODBRUSA-N

Properties

• Density: 1.36g/cm³ (Cal.)
• Boiling point: 1112.162°C at 760 mmHg (Cal.)
• Flash point: 626.413°C (Cal.)