Ac-(rantes 57 68)-nh2

Structural Information

Molecular Formula

C₇₀H₁₀₆N₁₈O₂₁S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C

InChI

InChI=1S/C70H106N18O21S/c1-9-36(6)57(69(109)84-50(30-53(71)93)64(104)86-52(33-90)67(107)82-47(27-34(2)3)63(103)79-44(20-22-54(94)95)60(100)80-46(24-26-110-8)62(102)85-51(32-89)58(72)98)88-65(105)48(28-38-16-18-40(92)19-17-38)83-61(101)45(21-23-55(96)97)78-59(99)43(15-12-25-75-70(73)74)81-68(108)56(35(4)5)87-66(106)49(77-37(7)91)29-39-31-76-42-14-11-10-13-41(39)42/h10-11,13-14,16-19,31,34-36,43-52,56-57,76,89-90,92H,9,12,15,20-30,32-33H2,1-8H3,(H2,71,93)(H2,72,98)(H,77,91)(H,78,99)(H,79,103)(H,80,100)(H,81,108)(H,82,107)(H,83,101)(H,84,109)(H,85,102)(H,86,104)(H,87,106)(H,88,105)(H,94,95)(H,96,97)(H4,73,74,75)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

InChIKey

ICPMFIGKJIUONV-APUGOMMKSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 25078416