Ac-asp-glu-dif-ile-cha-cys-pro-cha(d)-ser-leu

Structural Information

Molecular Formula

C₇₆H₁₀₆N₁₂O₁₅S

SMILES

CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C(C6=CC=CC=C6)C7=CC=CC=C7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C76H106N12O15S/c1-7-45(4)65(85-74(101)66(64(49-27-16-10-17-28-49)50-29-18-11-19-30-50)86-68(95)54(34-35-62(90)91)80-71(98)58(41-63(92)93)79-46(5)89)76(103)87(6)61(39-48-25-14-9-15-26-48)73(100)84-59(43-104)75(102)88-36-22-33-60(88)72(99)83-56(38-47-23-12-8-13-24-47)69(96)82-57(70(97)81-55(67(77)94)37-44(2)3)40-51-42-78-53-32-21-20-31-52(51)53/h10-11,16-21,27-32,42,44-45,47-48,54-61,64-66,78,104H,7-9,12-15,22-26,33-41,43H2,1-6H3,(H2,77,94)(H,79,89)(H,80,98)(H,81,97)(H,82,96)(H,83,99)(H,84,100)(H,85,101)(H,86,95)(H,90,91)(H,92,93)/t45-,54-,55-,56+,57-,58-,59-,60-,61-,65-,66-/m0/s1

InChIKey

RJJYEEYAENYMRV-OHJQKQRXSA-N

Compound name

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 485555