1,16-hexadecanediamide, n-(pro-gln-ile-thr-leu-trp)-n'-(ser-thr-leu-asn-(3-carboxy-4-nitrophenylsulfanyl)cys)

Structural Information

Molecular Formula

C₈₀H₁₂₁N₁₅O₂₄S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CSSC4=CC(=C(C=C4)[N+](=O)[O-])C(=O)O)C(=O)O

InChI

InChI=1S/C80H121N15O24S2/c1-9-45(6)66(75(109)93-68(47(8)98)77(111)88-55(36-44(4)5)71(105)89-57(79(114)115)37-48-40-83-52-26-23-22-25-50(48)52)91-69(103)53(31-33-62(81)99)85-74(108)61-27-24-34-94(61)65(102)29-21-19-17-15-13-11-10-12-14-16-18-20-28-64(101)84-58(41-96)73(107)92-67(46(7)97)76(110)87-54(35-43(2)3)70(104)86-56(39-63(82)100)72(106)90-59(80(116)117)42-120-121-49-30-32-60(95(118)119)51(38-49)78(112)113/h22-23,25-26,30,32,38,40,43-47,53-59,61,66-68,83,96-98H,9-21,24,27-29,31,33-37,39,41-42H2,1-8H3,(H2,81,99)(H2,82,100)(H,84,101)(H,85,108)(H,86,104)(H,87,110)(H,88,111)(H,89,105)(H,90,106)(H,91,103)(H,92,107)(H,93,109)(H,112,113)(H,114,115)(H,116,117)/t45-,46+,47+,53-,54-,55-,56-,57-,58-,59-,61-,66-,67-,68-/m0/s1

InChIKey

HQOPPSDQMSQXNA-HWHWRNFASA-N

Compound name

5-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[16-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-2-carboxyethyl]disulfanyl]-2-nitrobenzoic acid

Related CIDs

• CID 16129751