3(rpk)-tasp

Structural Information

Molecular Formula

C₉₈H₁₈₀N₃₆O₂₂S

SMILES

C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C98H180N36O22S/c99-41-9-1-24-59(104)79(139)123-68(31-5-13-45-103)85(145)124-67(33-7-15-47-115-81(141)64(29-3-11-43-101)128-90(150)74-37-22-54-133(74)93(153)61(106)26-18-50-118-97(110)111)84(144)121-57-77(136)131-52-20-35-72(131)88(148)130-69(34-8-16-48-116-82(142)65(30-4-12-44-102)129-91(151)75-38-23-55-134(75)94(154)62(107)27-19-51-119-98(112)113)86(146)126-70(39-40-78(137)138)87(147)125-66(83(143)120-56-76(135)122-71(58-157)95(155)156)32-6-14-46-114-80(140)63(28-2-10-42-100)127-89(149)73-36-21-53-132(73)92(152)60(105)25-17-49-117-96(108)109/h59-75,157H,1-58,99-107H2,(H,114,140)(H,115,141)(H,116,142)(H,120,143)(H,121,144)(H,122,135)(H,123,139)(H,124,145)(H,125,147)(H,126,146)(H,127,149)(H,128,150)(H,129,151)(H,130,148)(H,137,138)(H,155,156)(H4,108,109,117)(H4,110,111,118)(H4,112,113,119)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

InChIKey

CGEXBOWWEOUTQT-BKAQUDNASA-N

Compound name

(4S)-4-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-1-[2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130733