Ac-asp-(d)glu-leu-ile-beta-cyclohexylalanine-cys-pro-beta-cyclohexylalanine-asp-leu-nh2

Structural Information

Molecular Formula

C₅₉H₉₇N₁₁O₁₇S

SMILES

CC[C@H](C)[C@@H](C(=O)N[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](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C59H97N11O17S/c1-8-33(6)49(69-56(84)39(25-32(4)5)64-51(79)37(21-22-46(72)73)62-54(82)42(28-47(74)75)61-34(7)71)58(86)67-41(27-36-18-13-10-14-19-36)53(81)68-44(30-88)59(87)70-23-15-20-45(70)57(85)66-40(26-35-16-11-9-12-17-35)52(80)65-43(29-48(76)77)55(83)63-38(50(60)78)24-31(2)3/h31-33,35-45,49,88H,8-30H2,1-7H3,(H2,60,78)(H,61,71)(H,62,82)(H,63,83)(H,64,79)(H,65,80)(H,66,85)(H,67,86)(H,68,81)(H,69,84)(H,72,73)(H,74,75)(H,76,77)/t33-,37+,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

InChIKey

DBASWQLHPSBTAL-QAZVOBKXSA-N

Compound name

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-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]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 497621