Heplisav

Structural Information

Molecular Formula

C₁₃₅H₁₉₉N₃₉O₃₈S

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)OC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C135H199N39O38S/c1-66(2)50-87(155-104(185)62-152-112(190)80(136)29-20-45-147-134(142)143)118(196)160-89(53-75-34-36-78(179)37-35-75)121(199)166-94(54-74-26-16-13-17-27-74)131(209)173-47-22-32-97(173)126(204)154-69(7)111(189)151-61-103(184)150-63-106(188)212-133(211)107(68(5)6)169-116(194)83(31-21-46-148-135(144)145)159-127(205)98-33-23-48-174(98)132(210)95(58-105(186)187)167-115(193)85(39-42-100(139)181)157-119(197)88(51-67(3)4)164-128(206)108(70(8)176)170-117(195)86(40-43-101(140)182)158-123(201)92(56-77-60-146-65-153-77)162-120(198)90(52-73-24-14-12-15-25-73)165-129(207)109(71(9)177)172-130(208)110(72(10)178)171-125(203)96(64-175)168-124(202)93(57-102(141)183)163-122(200)91(55-76-59-149-82-30-19-18-28-79(76)82)161-114(192)84(38-41-99(138)180)156-113(191)81(137)44-49-213-11/h12-19,24-28,30,34-37,59-60,65-72,77,80-81,83-98,107-110,149,175-179H,20-23,29,31-33,38-58,61-64,136-137H2,1-11H3,(H2,138,180)(H2,139,181)(H2,140,182)(H2,141,183)(H,150,184)(H,151,189)(H,152,190)(H,154,204)(H,155,185)(H,156,191)(H,157,197)(H,158,201)(H,159,205)(H,160,196)(H,161,192)(H,162,198)(H,163,200)(H,164,206)(H,165,207)(H,166,199)(H,167,193)(H,168,202)(H,169,194)(H,170,195)(H,171,203)(H,172,208)(H,186,187)(H4,142,143,147)(H4,144,145,148)/t69-,70+,71+,72+,77?,80-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1

InChIKey

SPSXSWRZQFPVTJ-ZQQKUFEYSA-N

Compound name

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Related CIDs

• CID 16131310