Ctce-0214

Structural Information

Molecular Formula

C₁₇₀H₂₅₄N₄₄O₄₀

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)CCC(=O)N

InChI

InChI=1S/C170H254N44O40/c1-15-96(12)141-166(252)198-114(60-63-132(174)219)149(235)196-115(151(237)205-125(81-103-54-58-106(218)59-55-103)158(244)201-120(75-93(6)7)153(239)197-116(62-65-139(226)227)150(236)192-110(46-28-31-67-172)145(231)189-97(13)143(229)200-119(74-92(4)5)154(240)199-117(142(176)228)83-133(175)220)61-64-134(221)181-68-32-29-47-111(147(233)207-127(160(246)212-141)82-104-84-184-109-45-26-25-43-107(104)109)193-152(238)118(73-91(2)3)191-138(225)88-187-136(223)86-185-135(222)85-186-137(224)87-188-144(230)122(77-99-37-19-16-20-38-99)203-159(245)123(78-100-39-21-17-22-40-100)204-148(234)113(49-34-70-183-170(179)180)195-157(243)126(79-101-41-23-18-24-42-101)208-163(249)130-50-35-71-213(130)167(253)98(14)190-146(232)112(48-33-69-182-169(177)178)194-156(242)124(80-102-52-56-105(217)57-53-102)206-161(247)128(89-215)209-155(241)121(76-94(8)9)202-162(248)129(90-216)210-165(251)140(95(10)11)211-164(250)131-51-36-72-214(131)168(254)108(173)44-27-30-66-171/h16-26,37-43,45,52-59,84,91-98,108,110-131,140-141,184,215-218H,15,27-36,44,46-51,60-83,85-90,171-173H2,1-14H3,(H2,174,219)(H2,175,220)(H2,176,228)(H,181,221)(H,185,222)(H,186,224)(H,187,223)(H,188,230)(H,189,231)(H,190,232)(H,191,225)(H,192,236)(H,193,238)(H,194,242)(H,195,243)(H,196,235)(H,197,239)(H,198,252)(H,199,240)(H,200,229)(H,201,244)(H,202,248)(H,203,245)(H,204,234)(H,205,237)(H,206,247)(H,207,233)(H,208,249)(H,209,241)(H,210,251)(H,211,250)(H,212,246)(H,226,227)(H4,177,178,182)(H4,179,180,183)/t96-,97-,98-,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-/m0/s1

InChIKey

CDESNZRJTTVORZ-CWBIRLGUSA-N

Compound name

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-20-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-ylmethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 168431262