Chembl3600952

Structural Information

Molecular Formula

C₁₂₆H₁₉₃N₂₇O₃₉S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C126H193N27O39S/c1-12-65(6)101(149-115(180)81(33-21-25-54-129)134-107(172)79(31-19-23-52-127)136-119(184)93(61-100(169)170)147-118(183)91(59-71-62-132-77-29-17-15-27-74(71)77)146-114(179)86(42-48-97(163)164)137-109(174)83(39-45-94(157)158)140-117(182)92(60-72-63-133-78-30-18-16-28-75(72)78)148-125(190)104(68(9)154)152-106(171)76(131)51-56-193-11)122(187)143-88(44-50-99(167)168)111(176)139-85(41-47-96(161)162)113(178)145-90(58-70-35-37-73(156)38-36-70)121(186)153-105(69(10)155)124(189)141-80(32-20-24-53-128)108(173)135-82(34-22-26-55-130)116(181)150-102(66(7)13-2)123(188)142-87(43-49-98(165)166)110(175)138-84(40-46-95(159)160)112(177)144-89(57-64(4)5)120(185)151-103(126(191)192)67(8)14-3/h15-18,27-30,35-38,62-69,76,79-93,101-105,132-133,154-156H,12-14,19-26,31-34,39-61,127-131H2,1-11H3,(H,134,172)(H,135,173)(H,136,184)(H,137,174)(H,138,175)(H,139,176)(H,140,182)(H,141,189)(H,142,188)(H,143,187)(H,144,177)(H,145,178)(H,146,179)(H,147,183)(H,148,190)(H,149,180)(H,150,181)(H,151,185)(H,152,171)(H,153,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t65-,66-,67-,68+,69+,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-,104-,105-/m0/s1

InChIKey

UHHHYPOBQOVYMT-BTOZBLKJSA-N

Compound name

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid

Related CIDs

• CID 71596849