N-acetyl-l-alpha-aspartyl-l-alpha-glutamyl-beta-phenyl-l-phenylalanyl-l-alloisoleucyl-3-cyclohexyl-l-alanyl-l-cysteinyl-d-prolyl-3-cyclohexyl-l-alanyl-l-alpha-aspartyl-l-valinamide

Structural Information

Molecular Formula

C₆₇H₉₇N₁₁O₁₇S

SMILES

CCC(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](C(C)C)C(=O)N)NC(=O)[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C67H97N11O17S/c1-6-38(4)56(76-66(94)57(54(42-24-15-9-16-25-42)43-26-17-10-18-27-43)77-59(87)44(29-30-51(80)81)70-62(90)47(34-52(82)83)69-39(5)79)65(93)73-46(33-41-22-13-8-14-23-41)61(89)74-49(36-96)67(95)78-31-19-28-50(78)64(92)72-45(32-40-20-11-7-12-21-40)60(88)71-48(35-53(84)85)63(91)75-55(37(2)3)58(68)86/h9-10,15-18,24-27,37-38,40-41,44-50,54-57,96H,6-8,11-14,19-23,28-36H2,1-5H3,(H2,68,86)(H,69,79)(H,70,90)(H,71,88)(H,72,92)(H,73,93)(H,74,89)(H,75,91)(H,76,94)(H,77,87)(H,80,81)(H,82,83)(H,84,85)/t38?,44-,45-,46-,47-,48-,49-,50+,55-,56-,57-/m0/s1

InChIKey

HHWSXWBIJCFKKB-SZHHQYFCSA-N

Compound name

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

Related CIDs

• CID 5278815