5(.epsilon.ackpr)-tasp

Structural Information

Molecular Formula

C₁₄₂H₂₅₂N₅₀O₃₃S

SMILES

CC(=O)NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(=O)C)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCNC(=O)C)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CCCCNC(=O)C)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCNC(=O)C)N)N

InChI

InChI=1S/C142H252N50O33S/c1-84(193)159-61-17-7-37-89(144)132(219)188-76-32-53-107(188)127(214)181-96(47-26-70-168-138(149)150)115(202)164-66-22-12-43-94(119(206)173-81-112(198)175-105(83-226)137(224)225)177-125(212)104(58-59-114(200)201)180-123(210)102(46-15-25-69-167-118(205)99(50-29-73-171-141(155)156)184-130(217)110-56-35-79-191(110)135(222)92(147)40-10-20-64-162-87(4)196)185-126(213)106-52-31-75-187(106)113(199)82-174-120(207)95(44-13-23-67-165-116(203)97(48-27-71-169-139(151)152)182-128(215)108-54-33-77-189(108)133(220)90(145)38-8-18-62-160-85(2)194)176-121(208)100(42-6-16-60-143)178-122(209)101(179-124(211)103(51-30-74-172-142(157)158)186-131(218)111-57-36-80-192(111)136(223)93(148)41-11-21-65-163-88(5)197)45-14-24-68-166-117(204)98(49-28-72-170-140(153)154)183-129(216)109-55-34-78-190(109)134(221)91(146)39-9-19-63-161-86(3)195/h89-111,226H,6-83,143-148H2,1-5H3,(H,159,193)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,202)(H,165,203)(H,166,204)(H,167,205)(H,173,206)(H,174,207)(H,175,198)(H,176,208)(H,177,212)(H,178,209)(H,179,211)(H,180,210)(H,181,214)(H,182,215)(H,183,216)(H,184,217)(H,185,213)(H,186,218)(H,200,201)(H,224,225)(H4,149,150,168)(H4,151,152,169)(H4,153,154,170)(H4,155,156,171)(H4,157,158,172)/t89-,90+,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+/m1/s1

InChIKey

REYFYYOMMKGWKK-PJGCMNKUSA-N

Compound name

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

Related CIDs

• CID 16130734