General Information of the Compound
| Compound ID |
CP0231006
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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-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]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[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C180H278N52O55/c1-17-91(12)141(185)170(280)213-114(27-18-19-61-181)174(284)231-67-25-33-130(231)168(278)210-111(53-58-137(246)247)146(256)203-94(15)173(283)230-66-24-32-129(230)167(277)199-82-135(243)204-109(52-57-136(244)245)151(261)224-125(80-140(252)253)156(266)202-93(14)145(255)227-128(84-234)175(285)232-68-26-34-131(232)169(279)211-113(55-60-139(250)251)153(263)209-112(54-59-138(248)249)154(264)214-116(70-87(4)5)158(268)222-123(78-133(183)241)163(273)207-105(28-20-62-195-177(186)187)148(258)218-120(74-97-37-45-102(237)46-38-97)161(271)219-119(73-96-35-43-101(236)44-36-96)155(265)201-92(13)144(254)226-127(83-233)166(276)217-115(69-86(2)3)157(267)206-106(29-21-63-196-178(188)189)149(259)221-122(77-100-81-194-85-200-100)162(272)220-121(75-98-39-47-103(238)48-40-98)160(270)215-117(71-88(6)7)159(269)223-124(79-134(184)242)164(274)216-118(72-89(8)9)165(275)228-142(90(10)11)171(281)229-143(95(16)235)172(282)212-108(31-23-65-198-180(192)193)147(257)208-110(51-56-132(182)240)152(262)205-107(30-22-64-197-179(190)191)150(260)225-126(176(286)287)76-99-41-49-104(239)50-42-99/h35-50,81,85-95,105-131,141-143,233-239H,17-34,51-80,82-84,181,185H2,1-16H3,(H2,182,240)(H2,183,241)(H2,184,242)(H,194,200)(H,199,277)(H,201,265)(H,202,266)(H,203,256)(H,204,243)(H,205,262)(H,206,267)(H,207,273)(H,208,257)(H,209,263)(H,210,278)(H,211,279)(H,212,282)(H,213,280)(H,214,264)(H,215,270)(H,216,274)(H,217,276)(H,218,258)(H,219,271)(H,220,272)(H,221,259)(H,222,268)(H,223,269)(H,224,261)(H,225,260)(H,226,254)(H,227,255)(H,228,275)(H,229,281)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t91-,92-,93-,94-,95+,105-,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-,141-,142-,143-/m0/s1
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| InChIKey |
AOHBOXXHKFELOK-DQNUUZSMSA-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
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT04389, Neuropeptide Y receptor type 4