Penetratin

Structural Information

Molecular Formula

C₁₀₈H₁₇₄N₃₆O₂₂S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C108H174N36O22S/c1-6-60(3)88(144-99(160)77(40-42-84(115)146)130-90(151)67(113)30-23-48-123-106(117)118)104(165)138-73(36-18-22-47-112)98(159)143-89(61(4)7-2)105(166)142-81(54-64-57-127-69-32-14-12-29-66(64)69)102(163)139-79(52-62-26-9-8-10-27-62)100(161)136-76(39-41-83(114)145)96(157)141-82(55-85(116)147)103(164)135-75(38-25-50-125-108(121)122)93(154)133-74(37-24-49-124-107(119)120)94(155)137-78(43-51-167-5)97(158)132-72(35-17-21-46-111)95(156)140-80(53-63-56-126-68-31-13-11-28-65(63)68)101(162)134-71(34-16-20-45-110)92(153)131-70(33-15-19-44-109)91(152)129-58-86(148)128-59-87(149)150/h8-14,26-29,31-32,56-57,60-61,67,70-82,88-89,126-127H,6-7,15-25,30,33-55,58-59,109-113H2,1-5H3,(H2,114,145)(H2,115,146)(H2,116,147)(H,128,148)(H,129,152)(H,130,151)(H,131,153)(H,132,158)(H,133,154)(H,134,162)(H,135,164)(H,136,161)(H,137,155)(H,138,165)(H,139,163)(H,140,156)(H,141,157)(H,142,166)(H,143,159)(H,144,160)(H,149,150)(H4,117,118,123)(H4,119,120,124)(H4,121,122,125)/t60-,61-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,88-,89-/m0/s1

InChIKey

OWTCNGRIGAUCBN-IQXNUNNASA-N

Compound name

2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid

Related CIDs

• CID 168013270