Ac-d-tyr-phe-tyr-glu-lys-ile-his-ala-arg-pro-leu-pro-arg-ala-ile-tyr-ala-phe-d-cys-nh2

Structural Information

Molecular Formula

C₁₁₆H₁₆₇N₂₉O₂₅S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CS)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CC=C(C=C8)O)NC(=O)C

InChI

InChI=1S/C116H167N29O25S/c1-11-64(5)94(111(167)138-84(57-73-36-42-77(148)43-37-73)103(159)128-67(8)98(154)135-85(54-70-25-15-13-16-26-70)108(164)141-90(61-171)96(118)152)142-99(155)68(9)127-100(156)80(30-21-49-124-115(119)120)133-109(165)91-32-24-52-145(91)114(170)89(53-63(3)4)140-110(166)92-33-23-51-144(92)113(169)82(31-22-50-125-116(121)122)134-97(153)66(7)129-104(160)88(59-75-60-123-62-126-75)139-112(168)95(65(6)12-2)143-102(158)79(29-19-20-48-117)131-101(157)81(46-47-93(150)151)132-106(162)87(58-74-38-44-78(149)45-39-74)137-107(163)86(55-71-27-17-14-18-28-71)136-105(161)83(130-69(10)146)56-72-34-40-76(147)41-35-72/h13-18,25-28,34-45,60,62-68,79-92,94-95,147-149,171H,11-12,19-24,29-33,46-59,61,117H2,1-10H3,(H2,118,152)(H,123,126)(H,127,156)(H,128,159)(H,129,160)(H,130,146)(H,131,157)(H,132,162)(H,133,165)(H,134,153)(H,135,154)(H,136,161)(H,137,163)(H,138,167)(H,139,168)(H,140,166)(H,141,164)(H,142,155)(H,143,158)(H,150,151)(H4,119,120,124)(H4,121,122,125)/t64-,65-,66-,67-,68-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90+,91-,92-,94-,95-/m0/s1

InChIKey

NDDIBSAUFWZXNM-WYHKNRFJSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130711