General Information of the Compound
| Compound ID |
CP0074215
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-[1-[12-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-12-oxododecyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C186H257N41O54S
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| Molecular Weight |
3963.402
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)C1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C186H257N41O54S/c1-16-97(10)152(180(274)203-100(13)159(253)211-127(78-107-82-195-115-48-34-31-45-111(107)115)169(263)213-123(74-94(4)5)170(264)223-150(95(6)7)178(272)210-117(49-37-38-70-187)162(256)197-85-138(236)205-116(157(190)251)50-40-71-194-186(191)192)225-171(265)125(75-103-41-26-24-27-42-103)214-166(260)121(65-69-145(245)246)209-177(271)132(91-282-135-81-142(240)227(183(135)277)72-39-23-21-19-17-18-20-22-30-53-137(235)204-108-58-56-106(57-59-108)147(148-155(249)112-46-32-35-51-133(112)280-184(148)278)149-156(250)113-47-33-36-52-134(113)281-185(149)279)221-160(254)99(12)201-158(252)98(11)202-165(259)120(62-66-136(189)234)207-140(238)86-198-164(258)119(64-68-144(243)244)208-167(261)122(73-93(2)3)212-168(262)124(77-105-54-60-110(233)61-55-105)215-174(268)129(88-228)218-176(270)131(90-230)219-179(273)151(96(8)9)224-173(267)128(80-146(247)248)216-175(269)130(89-229)220-182(276)154(102(15)232)226-172(266)126(76-104-43-28-25-29-44-104)217-181(275)153(101(14)231)222-141(239)87-199-163(257)118(63-67-143(241)242)206-139(237)84-196-161(255)114(188)79-109-83-193-92-200-109/h24-29,31-36,41-48,51-52,54-61,82-83,92-102,114,116-132,135,147,150-154,195,228-233,249-250H,16-23,30,37-40,49-50,53,62-81,84-91,187-188H2,1-15H3,(H2,189,234)(H2,190,251)(H,193,200)(H,196,255)(H,197,256)(H,198,258)(H,199,257)(H,201,252)(H,202,259)(H,203,274)(H,204,235)(H,205,236)(H,206,237)(H,207,238)(H,208,261)(H,209,271)(H,210,272)(H,211,253)(H,212,262)(H,213,263)(H,214,260)(H,215,268)(H,216,269)(H,217,275)(H,218,270)(H,219,273)(H,220,276)(H,221,254)(H,222,239)(H,223,264)(H,224,267)(H,225,265)(H,226,266)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H4,191,192,194)/t97-,98-,99-,100-,101+,102+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,135?,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
UBPVCUVHXZKRQT-ICNSEOKXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound