General Information of the Compound
| Compound ID |
CP0422354
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H278N52O55
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| Molecular Weight |
4050.513
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(CC(O)=O)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C180H278N52O55/c1-17-92(12)142(185)170(281)213-115(27-18-19-61-181)175(286)231-67-25-33-130(231)168(279)209-111(53-58-137(246)247)147(258)203-95(15)173(284)230-66-24-32-129(230)167(278)199-81-135(243)204-109(52-57-136(244)245)151(262)224-126(79-140(252)253)156(267)202-94(14)146(257)226-128(85-234)176(287)232-68-26-34-131(232)169(280)210-113(55-60-139(250)251)152(263)208-112(54-59-138(248)249)154(265)214-117(70-88(4)5)158(269)222-124(77-133(183)241)163(274)206-106(28-20-62-195-177(186)187)149(260)218-121(74-98-37-45-103(237)46-38-98)161(272)219-120(73-97-35-43-102(236)44-36-97)155(266)201-93(13)145(256)225-127(84-233)166(277)217-116(69-87(2)3)157(268)205-107(29-21-63-196-178(188)189)150(261)221-123(76-101-80-194-86-200-101)162(273)220-122(75-99-39-47-104(238)48-40-99)160(271)215-118(71-89(6)7)159(270)223-125(78-134(184)242)164(275)216-119(72-90(8)9)165(276)227-143(91(10)11)171(282)228-144(96(16)235)172(283)211-108(30-22-64-197-179(190)191)148(259)207-110(51-56-132(182)240)153(264)212-114(31-23-65-198-180(192)193)174(285)229(83-141(254)255)82-100-41-49-105(239)50-42-100/h35-50,80,86-96,106-131,142-144,233-239H,17-34,51-79,81-85,181,185H2,1-16H3,(H2,182,240)(H2,183,241)(H2,184,242)(H,194,200)(H,199,278)(H,201,266)(H,202,267)(H,203,258)(H,204,243)(H,205,268)(H,206,274)(H,207,259)(H,208,263)(H,209,279)(H,210,280)(H,211,283)(H,212,264)(H,213,281)(H,214,265)(H,215,271)(H,216,275)(H,217,277)(H,218,260)(H,219,272)(H,220,273)(H,221,261)(H,222,269)(H,223,270)(H,224,262)(H,225,256)(H,226,257)(H,227,276)(H,228,282)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t92-,93-,94-,95-,96+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,142-,143-,144-/m0/s1
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| InChIKey |
RDTCMFBCOBFOGW-IIQVFVSRSA-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