Cefbuperazone

The Cefbuperazone, with the CAS registry number 76610-84-9, is also known as Tomiporan. This chemical's molecular formula is C₂₂H₂₉N₉O₉S₂ and molecular weight is 627.65. What's more, its systematic name is (6R,7S)-7-([(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. Its classification codes are: (1)Antibacterial; (2)Reproductive Effect. This chemical is a second-generation cephalosporin antibiotic.

Physical properties of Cefbuperazone are: (1)ACD/LogP: -1.547; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.35; (4)ACD/LogD (pH 7.4): -5.26; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 18; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 280.09 Å²; (13)Index of Refraction: 1.779; (14)Molar Refractivity: 148.456 cm³; (15)Molar Volume: 354.208 cm³; (16)Polarizability: 58.853×10^-24cm³; (17)Surface Tension: 82.72 dyne/cm; (18)Density: 1.772 g/cm³.

Preparation: 4-Ethyl-2,3-dioxo-1-piperazine carbonyl chloride reacts with D-Threonine, and then add in 7-APA derivative. Methoxyl is introduced to the seventh place by reacting with Lithium methoxide. The final product is formed through hydrolyzing diphenylmethyl in the presence of trifluoroacetic acid.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)[C@H](NC(=O)N3C(=O)C(=O)N(CC)CC3)[C@@H](O)C)CSc4nnnn4C)C(=O)O
(2)Std. InChI: InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
(3)Std. InChIKey: SMSRCGPDNDCXFR-CYWZMYCQSA-N