Ac-trp-gln-glu-trp-glu-gln-lys-ile-thr-ala-leu-leu-lys( n~6~-[[2-[2-[[3-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxopropyl]amino]ethoxy]ethoxy]acetyl]-)-gln-ala-gln-ile-gln-gln-glu-lys-asn-glu-tyr-glu-leu-gln-lys-leu-asp-lys-trp-ala-ser-leu-trp-glu-trp-phe-c(=o)nh2

Structural Information

Molecular Formula

C₂₅₀H₃₆₂N₆₀O₇₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN9C(=O)C=CC9=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C

InChI

InChI=1S/C250H362N60O72/c1-20-131(13)208(307-233(363)167(72-85-195(261)321)275-213(343)133(15)271-216(346)161(66-79-189(255)315)281-217(347)159(61-39-44-99-264-198(324)125-382-104-103-381-102-100-265-197(323)94-101-310-199(325)86-87-200(310)326)279-235(365)177(107-128(7)8)297-237(367)175(105-126(3)4)294-214(344)135(17)273-250(380)210(136(18)312)309-249(379)209(132(14)21-2)308-232(362)160(60-38-43-98-254)278-221(351)162(67-80-190(256)316)283-227(357)169(74-89-202(329)330)289-242(372)183(114-142-121-268-153-54-32-27-49-148(142)153)301-230(360)170(75-90-203(331)332)285-224(354)165(70-83-193(259)319)287-241(371)181(274-137(19)313)112-140-119-266-151-52-30-25-47-146(140)151)248(378)292-166(71-84-194(260)320)225(355)282-163(68-81-191(257)317)223(353)284-168(73-88-201(327)328)226(356)277-157(58-36-41-96-252)220(350)304-186(117-196(262)322)245(375)291-172(77-92-205(335)336)229(359)299-180(111-139-62-64-145(314)65-63-139)240(370)288-171(76-91-204(333)334)228(358)296-176(106-127(5)6)236(366)286-164(69-82-192(258)318)222(352)276-156(57-35-40-95-251)218(348)295-178(108-129(9)10)239(369)305-187(118-207(339)340)246(376)280-158(59-37-42-97-253)219(349)300-182(113-141-120-267-152-53-31-26-48-147(141)152)234(364)272-134(16)215(345)306-188(124-311)247(377)298-179(109-130(11)12)238(368)303-184(115-143-122-269-154-55-33-28-50-149(143)154)243(373)290-173(78-93-206(337)338)231(361)302-185(116-144-123-270-155-56-34-29-51-150(144)155)244(374)293-174(211(341)212(263)342)110-138-45-23-22-24-46-138/h22-34,45-56,62-65,86-87,119-123,126-136,156-188,208-210,266-270,311-312,314H,20-21,35-44,57-61,66-85,88-118,124-125,251-254H2,1-19H3,(H2,255,315)(H2,256,316)(H2,257,317)(H2,258,318)(H2,259,319)(H2,260,320)(H2,261,321)(H2,262,322)(H2,263,342)(H,264,324)(H,265,323)(H,271,346)(H,272,364)(H,273,380)(H,274,313)(H,275,343)(H,276,352)(H,277,356)(H,278,351)(H,279,365)(H,280,376)(H,281,347)(H,282,355)(H,283,357)(H,284,353)(H,285,354)(H,286,366)(H,287,371)(H,288,370)(H,289,372)(H,290,373)(H,291,375)(H,292,378)(H,293,374)(H,294,344)(H,295,348)(H,296,358)(H,297,367)(H,298,377)(H,299,359)(H,300,349)(H,301,360)(H,302,361)(H,303,368)(H,304,350)(H,305,369)(H,306,345)(H,307,363)(H,308,362)(H,309,379)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)/t131-,132-,133-,134-,135-,136+,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,208-,209-,210-/m0/s1

InChIKey

KADPDAPVSMOZMR-JYSNVMHKSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16132000