General Information of the Compound
| Compound ID |
CP0429604
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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)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]oxy-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-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 |
C177H272N52O55
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| Molecular Weight |
4008.432
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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](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O[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(N)=O
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| InChI |
InChI=1S/C177H272N52O55/c1-16-88(10)138(182)168(278)211-111(26-17-18-60-178)171(281)228-66-24-31-126(228)165(275)208-108(52-57-134(243)244)145(255)202-92(14)170(280)227-65-23-30-125(227)164(274)197-80-132(240)203-106(51-56-133(241)242)149(259)222-122(78-137(249)250)155(265)200-90(12)143(253)224-124(82-231)172(282)229-67-25-32-127(229)166(276)209-110(54-59-136(247)248)151(261)207-109(53-58-135(245)246)152(262)213-114(69-85(4)5)157(267)221-121(77-131(181)239)162(272)206-104(28-20-62-194-175(186)187)147(257)216-117(73-96-38-46-101(235)47-39-96)160(270)217-116(72-95-36-44-100(234)45-37-95)153(263)199-89(11)142(252)223-123(81-230)163(273)215-113(68-84(2)3)156(266)205-105(29-21-63-195-176(188)189)148(258)219-119(75-98-79-192-83-198-98)161(271)218-118(74-97-40-48-102(236)49-41-97)159(269)214-115(70-86(6)7)158(268)220-120(76-130(180)238)154(264)201-91(13)144(254)225-139(87(8)9)169(279)226-140(93(15)232)173(283)284-128(33-22-64-196-177(190)191)167(277)210-107(50-55-129(179)237)150(260)204-103(27-19-61-193-174(184)185)146(256)212-112(141(183)251)71-94-34-42-99(233)43-35-94/h34-49,79,83-93,103-128,138-140,230-236H,16-33,50-78,80-82,178,182H2,1-15H3,(H2,179,237)(H2,180,238)(H2,181,239)(H2,183,251)(H,192,198)(H,197,274)(H,199,263)(H,200,265)(H,201,264)(H,202,255)(H,203,240)(H,204,260)(H,205,266)(H,206,272)(H,207,261)(H,208,275)(H,209,276)(H,210,277)(H,211,278)(H,212,256)(H,213,262)(H,214,269)(H,215,273)(H,216,257)(H,217,270)(H,218,271)(H,219,258)(H,220,268)(H,221,267)(H,222,259)(H,223,252)(H,224,253)(H,225,254)(H,226,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t88-,89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139-,140-/m0/s1
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| InChIKey |
RZGHNTSWGIVJFH-NGUHXVKZSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5