N2-(N2-(N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)muramoyl)-L-alanyl)-D-alpha-glutaminyl)-N6-(((3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl)amino)thioxomethyl)-L-Lysine
[CAS# 143873-62-5]

Identification

• Name: N2-(N2-(N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)muramoyl)-L-alanyl)-D-alpha-glutaminyl)-N6-(((3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl)amino)thioxomethyl)-L-Lysine
• Synonyms: 5-[[(5S)-5-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-2-Hydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl]Oxypropanoylamino]Propanoyl]Amino]-5-Amino-5-Oxo-Pentanoyl]Amino]-6-Hydroxy-6-Oxo-Hexyl]Carbamothioylamino]-2-(3-Hydroxy-6-Oxo-Xanthen-9-Yl)Benzoic Acid; 5-[[[[(5S)-5-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R,4R,5S,6R)-3-Acetamido-5-[[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Hydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl]Oxy]-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-5-Amino-1,5-Dioxopentyl]Amino]-6-Hydroxy-6-Oxohexyl]Amino]-Thioxomethyl]Amino]-2-(3-Hydroxy-6-Oxo-9-Xanthenyl)Benzoic Acid; 5-[[(5S)-5-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-2-Hydroxy-6-Methylol-Tetrahydropyran-4-Yl]Oxypropanoylamino]Propanoyl]Amino]-5-Amino-5-Keto-Pentanoyl]Amino]-6-Hydroxy-6-Keto-Hexyl]Thiocarbamoylamino]-2-(3-Hydroxy-6-Keto-Xanthen-9-Yl)Benzoic Acid
• Molecular Formula: C₅₄H₆₈N₈O₂₂S
• Molecular Weight: 1213.23
• CAS Registry Number: 143873-62-5
• SMILES: [C@H]6(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H](OC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(=S)NC5=CC=C(C3=C2C(=CC(=O)C=C2)OC4=C3C=CC(=C4)O)C(=C5)C(=O)O)C(=O)O)CCC(=O)N)C)C)[C@@H](NC(=O)C)[C@H](O[C@@H]6CO)O
• InChI: 1S/C54H68N8O22S/c1-22(57-48(73)23(2)80-46-42(59-25(4)66)52(79)82-38(21-64)45(46)84-53-41(58-24(3)65)44(71)43(70)37(20-63)83-53)47(72)61-33(14-15-39(55)69)49(74)62-34(51(77)78)7-5-6-16-56-54(85)60-26-8-11-29(32(17-26)50(75)76)40-30-12-9-27(67)18-35(30)81-36-19-28(68)10-13-31(36)40/h8-13,17-19,22-23,33-34,37-38,41-46,52-53,63-64,67,70-71,79H,5-7,14-16,20-21H2,1-4H3,(H2,55,69)(H,57,73)(H,58,65)(H,59,66)(H,61,72)(H,62,74)(H,75,76)(H,77,78)(H2,56,60,85)/t22-,23?,33+,34-,37+,38+,41+,42+,43+,44+,45+,46+,52-,53-/m0/s1
• InChIKey: IYEPWZGLWUMXLB-ZMSHBMNVSA-N

Properties

• Density: 1.568g/cm³ (Cal.)