2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methylamino]-8-Methylsulfanyl-5-Oxooctanoyl]-[(E)-[5-(2,4-Dioxo-1,3-Diazinan-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid
[CAS# 114797-07-8]

Identification

• Name: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methylamino]-8-Methylsulfanyl-5-Oxooctanoyl]-[(E)-[5-(2,4-Dioxo-1,3-Diazinan-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid
• Synonyms: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-8-Methylsulfanyl-5-Oxo-Octanoyl]-[(E)-[5-(2,4-Dioxohexahydropyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[[(6S)-2,6-Diamino-3-[[(2S)-2-[(2-Amino-1-Oxoethyl)Amino]-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-8-(Methylthio)-1,5-Dioxooctyl]-[(E)-[5-(2,4-Dioxo-1-Hexahydropyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-(Glycylamino)-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Keto-8-(Methylthio)Octanoyl]-[(E)-[5-(2,4-Diketohexahydropyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₄₀H₅₃N₉O₁₃S
• Molecular Weight: 899.97
• CAS Registry Number: 114797-07-8
• SMILES: [C@@H](NC(=O)CN)(C(=O)N(C(C(N)C(=O)N(\C=C/2OC(N1C(=O)NC(=O)CC1)C(O)C2)C(=O)NC(C(=O)O)CC3=CC=CC(=C3)O)CC(=O)[C@@H](N)CCSC)C)CC4=CC=CC(=C4)O
• InChI: 1S/C40H53N9O13S/c1-47(35(56)27(44-33(55)19-41)15-21-5-3-7-23(50)13-21)29(18-30(52)26(42)10-12-63-2)34(43)36(57)49(39(60)45-28(38(58)59)16-22-6-4-8-24(51)14-22)20-25-17-31(53)37(62-25)48-11-9-32(54)46-40(48)61/h3-8,13-14,20,26-29,31,34,37,50-51,53H,9-12,15-19,41-43H2,1-2H3,(H,44,55)(H,45,60)(H,58,59)(H,46,54,61)/b25-20+/t26-,27-,28?,29?,31?,34?,37?/m0/s1
• InChIKey: YOJROHBVPRINGM-AZRLKSMXSA-N

Properties

• Density: 1.478g/cm³ (Cal.)