(3R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S,3E)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexa-3,5-dienyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-butanoic acid
[CAS# 115295-08-4]

Identification

• Name: (3R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S,3E)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexa-3,5-dienyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-butanoic acid
• Synonyms: (3R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-Amino-2-[[(2S,3E)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexa-3,5-Dienyl]Amino]Hexanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-Sulfooxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-(Tert-Butoxycarbonylamino)-4-Oxo-Butanoic Acid; (3R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-Amino-2-[[(2S,3E)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]Hexa-3,5-Dienyl]Amino]-1-Oxohexyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-1,4-Dioxo-4-Sulfooxybutyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-3-[(Tert-Butoxy-Oxomethyl)Amino]-4-Oxobutanoic Acid; (3R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-Amino-2-[[(2S,3E)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexa-3,5-Dienyl]Amino]Hexanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-4-Sulfoxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-(Tert-Butoxycarbonylamino)-4-Keto-Butyric Acid
• Molecular Formula: C₆₀H₈₁N₁₁O₁₇S
• Molecular Weight: 1260.42
• CAS Registry Number: 115295-08-4
• SMILES: [C@H](C(=O)NC([C@H](NC(=O)OC(C)(C)C)CC(=O)O)=O)(NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC[C@@H](NC([C@@H](N)CC1=CC=C(O)C=C1)=O)\C=C\C=C)CCCCN)=O)CC2=C[NH]C3=CC=CC=C23)=O)CCCC)=O)CC(O[S](=O)(=O)O)=O)=O)CC4=CC=CC=C4
• InChI: 1S/C60H81N11O17S/c1-6-8-19-39(65-52(76)42(62)29-37-24-26-40(72)27-25-37)35-64-44(23-15-16-28-61)53(77)68-47(31-38-34-63-43-22-14-13-20-41(38)43)55(79)66-45(21-9-7-2)54(78)69-49(33-51(75)88-89(84,85)86)56(80)67-46(30-36-17-11-10-12-18-36)57(81)71-58(82)48(32-50(73)74)70-59(83)87-60(3,4)5/h6,8,10-14,17-20,22,24-27,34,39,42,44-49,63-64,72H,1,7,9,15-16,21,23,28-33,35,61-62H2,2-5H3,(H,65,76)(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,70,83)(H,73,74)(H,71,81,82)(H,84,85,86)/b19-8+/t39-,42-,44+,45-,46-,47-,48+,49-/m0/s1
• InChIKey: KUPOETRFWZHGEM-LAZFATJSSA-N

Properties

• Density: 1.325g/cm³ (Cal.)