(2S,5R,6R)-3,3-Dimethyl-6-[[(R)-[[(4-Octyl-2,3-Dioxopiperazin-1-Yl)Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
[CAS# 59703-98-9]

Identification

• Name: (2S,5R,6R)-3,3-Dimethyl-6-[[(R)-[[(4-Octyl-2,3-Dioxopiperazin-1-Yl)Carbonyl]Amino]Phenylacetyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Synonyms: (2S,5R)-3,3-Dimethyl-6-[[2-[(4-Octyl-2,3-Dioxo-Piperazine-1-Carbonyl)Amino]-2-Phenyl-Acetyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R)-3,3-Dimethyl-6-[[2-[[(4-Octyl-2,3-Dioxo-1-Piperazinyl)-Oxomethyl]Amino]-1-Oxo-2-Phenylethyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R)-6-[[2-[(2,3-Diketo-4-Octyl-Piperazine-1-Carbonyl)Amino]-2-Phenyl-Acetyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₂₉H₃₉N₅O₇S
• Molecular Weight: 601.72
• CAS Registry Number: 59703-98-9
• SMILES: [C@H]12SC([C@@H](N1C(=O)C2NC(=O)C(NC(=O)N3C(=O)C(=O)N(CC3)CCCCCCCC)C4=CC=CC=C4)C(=O)O)(C)C
• InChI: 1S/C29H39N5O7S/c1-4-5-6-7-8-12-15-32-16-17-33(25(38)24(32)37)28(41)31-19(18-13-10-9-11-14-18)22(35)30-20-23(36)34-21(27(39)40)29(2,3)42-26(20)34/h9-11,13-14,19-21,26H,4-8,12,15-17H2,1-3H3,(H,30,35)(H,31,41)(H,39,40)/t19?,20?,21-,26+/m0/s1
• InChIKey: LHDZVTZAWUYESA-BLVHCSCLSA-N

Properties

• Density: 1.377g/cm³ (Cal.)