Chembl427630

Structural Information

Molecular Formula

C₂₃₃H₃₃₈N₅₆O₆₇

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)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)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](CC9=CNC1=CC=CC=C19)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N

InChI

InChI=1S/C233H338N56O67/c1-19-119(13)192(287-216(338)154(68-82-182(245)299)255-195(317)121(15)252-199(321)148(62-76-176(239)293)261-209(331)156(70-84-185(303)304)267-219(341)164(96-116(7)8)276-220(342)162(94-114(3)4)273-196(318)123(17)254-232(354)194(124(18)291)289-231(353)193(120(14)20-2)288-215(337)147(57-37-41-93-237)259-204(326)150(64-78-178(241)295)263-210(332)157(71-85-186(305)306)269-224(346)169(103-129-110-249-141-51-31-26-46-135(129)141)280-213(335)158(72-86-187(307)308)265-203(325)149(63-77-177(240)294)256-198(320)138(238)101-127-108-247-139-49-29-24-44-133(127)139)230(352)272-153(67-81-181(244)298)207(329)262-151(65-79-179(242)296)206(328)264-155(69-83-184(301)302)208(330)258-145(55-35-39-91-235)202(324)283-172(106-183(246)300)227(349)271-160(74-88-189(311)312)212(334)278-167(99-126-58-60-132(292)61-59-126)223(345)268-159(73-87-188(309)310)211(333)275-163(95-115(5)6)218(340)266-152(66-80-180(243)297)205(327)257-144(54-34-38-90-234)200(322)274-165(97-117(9)10)222(344)284-173(107-191(315)316)228(350)260-146(56-36-40-92-236)201(323)279-168(102-128-109-248-140-50-30-25-45-134(128)140)217(339)253-122(16)197(319)286-175(113-290)229(351)277-166(98-118(11)12)221(343)282-170(104-130-111-250-142-52-32-27-47-136(130)142)225(347)270-161(75-89-190(313)314)214(336)281-171(105-131-112-251-143-53-33-28-48-137(131)143)226(348)285-174(233(355)356)100-125-42-22-21-23-43-125/h21-33,42-53,58-61,108-112,114-124,138,144-175,192-194,247-251,290-292H,19-20,34-41,54-57,62-107,113,234-238H2,1-18H3,(H2,239,293)(H2,240,294)(H2,241,295)(H2,242,296)(H2,243,297)(H2,244,298)(H2,245,299)(H2,246,300)(H,252,321)(H,253,339)(H,254,354)(H,255,317)(H,256,320)(H,257,327)(H,258,330)(H,259,326)(H,260,350)(H,261,331)(H,262,329)(H,263,332)(H,264,328)(H,265,325)(H,266,340)(H,267,341)(H,268,345)(H,269,346)(H,270,347)(H,271,349)(H,272,352)(H,273,318)(H,274,322)(H,275,333)(H,276,342)(H,277,351)(H,278,334)(H,279,323)(H,280,335)(H,281,336)(H,282,343)(H,283,324)(H,284,344)(H,285,348)(H,286,319)(H,287,338)(H,288,337)(H,289,353)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,355,356)/t119-,120-,121-,122-,123-,124+,138-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,192-,193-,194-/m0/s1

InChIKey

CYNVQWNFIFUJRX-ICEZVUAISA-N

Compound name

(4S)-4-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]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)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-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 44450304