General Information of the Compound
| Compound ID |
CP0964908
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[2-[[2-[(2S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C180H273N49O57S
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| Molecular Weight |
4067.517
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C180H273N49O57S/c1-19-91(10)144(175(282)211-113(52-58-141(249)250)162(269)218-120(72-101-76-190-105-40-27-26-39-103(101)105)167(274)216-116(68-88(4)5)165(272)205-106(41-28-29-60-181)157(264)219-121(74-131(184)235)154(261)193-78-132(236)191-82-136(240)226-62-31-43-126(226)172(279)222-125(85-232)171(278)221-124(84-231)155(262)195-80-134(238)198-97(16)177(284)228-64-33-45-128(228)179(286)229-65-34-46-129(229)178(285)227-63-32-44-127(227)173(280)220-123(83-230)146(185)253)224-169(276)119(71-100-37-24-21-25-38-100)217-166(273)117(69-89(6)7)214-158(265)107(42-30-61-189-180(186)187)210-174(281)143(90(8)9)223-151(258)96(15)200-156(263)110(49-55-138(243)244)206-160(267)111(50-56-139(245)246)207-161(268)112(51-57-140(247)248)208-163(270)114(59-66-287-18)209-159(266)109(47-53-130(183)234)204-149(256)94(13)199-147(254)93(12)201-164(271)115(67-87(2)3)215-168(275)122(75-142(251)252)213-150(257)95(14)202-176(283)145(98(17)233)225-170(277)118(70-99-35-22-20-23-36-99)212-148(255)92(11)197-133(237)79-194-153(260)108(48-54-137(241)242)203-135(239)81-192-152(259)104(182)73-102-77-188-86-196-102/h20-27,35-40,76-77,86-98,104,106-129,143-145,190,230-233H,19,28-34,41-75,78-85,181-182H2,1-18H3,(H2,183,234)(H2,184,235)(H2,185,253)(H,188,196)(H,191,236)(H,192,259)(H,193,261)(H,194,260)(H,195,262)(H,197,237)(H,198,238)(H,199,254)(H,200,263)(H,201,271)(H,202,283)(H,203,239)(H,204,256)(H,205,272)(H,206,267)(H,207,268)(H,208,270)(H,209,266)(H,210,281)(H,211,282)(H,212,255)(H,213,257)(H,214,265)(H,215,275)(H,216,274)(H,217,273)(H,218,269)(H,219,264)(H,220,280)(H,221,278)(H,222,279)(H,223,258)(H,224,276)(H,225,277)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,186,187,189)/t91-,92-,93-,94-,95-,96-,97-,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,143-,144-,145-/m0/s1
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| InChIKey |
RRALFQLGJKZGBF-ZAGFFSAWSA-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