Gap31-k10-k42

Structural Information

Molecular Formula

C₁₆₆H₂₆₅N₄₇O₅₀

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CN=CN4)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C166H265N47O50/c1-19-85(13)130(208-151(249)109(67-93-45-49-96(220)50-46-93)200-159(257)132(88(16)216)209-135(233)87(15)185-122(224)74-181-136(234)97(170)36-24-27-55-167)158(256)211-134(90(18)218)160(258)199-108(66-92-43-47-95(219)48-44-92)150(248)207-129(84(11)12)157(255)201-113(71-121(173)223)149(247)196-107(65-91-34-22-21-23-35-91)146(244)194-106(64-82(7)8)145(243)198-112(70-120(172)222)148(246)189-102(52-54-126(229)230)140(238)193-104(62-80(3)4)143(241)188-100(40-31-59-180-166(176)177)141(239)206-128(83(9)10)156(254)191-98(37-25-28-56-168)142(240)210-133(89(17)217)161(259)202-114(72-127(231)232)162(260)212-60-32-41-117(212)154(252)190-101(51-53-125(227)228)137(235)182-75-123(225)186-111(69-119(171)221)147(245)203-115(77-214)152(250)197-110(68-94-73-178-79-184-94)138(236)183-76-124(226)205-131(86(14)20-2)163(261)213-61-33-42-118(213)155(253)204-116(78-215)153(251)195-105(63-81(5)6)144(242)187-99(39-30-58-179-165(174)175)139(237)192-103(164(262)263)38-26-29-57-169/h21-23,34-35,43-50,73,79-90,97-118,128-134,214-220H,19-20,24-33,36-42,51-72,74-78,167-170H2,1-18H3,(H2,171,221)(H2,172,222)(H2,173,223)(H,178,184)(H,181,234)(H,182,235)(H,183,236)(H,185,224)(H,186,225)(H,187,242)(H,188,241)(H,189,246)(H,190,252)(H,191,254)(H,192,237)(H,193,238)(H,194,244)(H,195,251)(H,196,247)(H,197,250)(H,198,243)(H,199,258)(H,200,257)(H,201,255)(H,202,259)(H,203,245)(H,204,253)(H,205,226)(H,206,239)(H,207,248)(H,208,249)(H,209,233)(H,210,240)(H,211,256)(H,227,228)(H,229,230)(H,231,232)(H,262,263)(H4,174,175,179)(H4,176,177,180)/t85-,86-,87-,88+,89+,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-/m0/s1

InChIKey

JBIVNIGVABARSM-RSCPJQGBSA-N

Compound name

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid

Related CIDs

• CID 16130185