General Information of the Compound
| Compound ID |
CP0415036
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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)-3-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-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 |
C178H274N52O55
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| Molecular Weight |
4022.459
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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](CNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C178H274N52O55/c1-17-89(12)139(183)168(278)210-111(26-18-19-59-179)172(282)229-64-24-31-128(229)166(276)207-108(51-56-135(244)245)144(254)201-92(15)171(281)228-63-23-30-127(228)165(275)196-80-133(241)202-106(50-55-134(242)243)148(258)221-122(77-138(250)251)153(263)200-91(14)143(253)225-126(82-232)173(283)230-65-25-32-129(230)167(277)208-110(53-58-137(248)249)149(259)206-109(52-57-136(246)247)150(260)211-113(67-85(4)5)155(265)219-120(75-131(181)239)160(270)204-103(27-20-60-193-175(184)185)146(256)215-117(71-95-35-43-100(235)44-36-95)158(268)216-116(70-94-33-41-99(234)42-34-94)152(262)199-90(13)142(252)224-125(81-231)164(274)214-112(66-84(2)3)154(264)203-104(28-21-61-194-176(186)187)147(257)218-119(74-98-78-192-83-198-98)159(269)217-118(72-96-37-45-101(236)46-38-96)157(267)212-114(68-86(6)7)156(266)220-121(76-132(182)240)161(271)213-115(69-87(8)9)162(272)226-140(88(10)11)169(279)227-141(93(16)233)170(280)209-105(29-22-62-195-177(188)189)145(255)205-107(49-54-130(180)238)151(261)223-124(79-197-178(190)191)163(273)222-123(174(284)285)73-97-39-47-102(237)48-40-97/h33-48,78,83-93,103-129,139-141,231-237H,17-32,49-77,79-82,179,183H2,1-16H3,(H2,180,238)(H2,181,239)(H2,182,240)(H,192,198)(H,196,275)(H,199,262)(H,200,263)(H,201,254)(H,202,241)(H,203,264)(H,204,270)(H,205,255)(H,206,259)(H,207,276)(H,208,277)(H,209,280)(H,210,278)(H,211,260)(H,212,267)(H,213,271)(H,214,274)(H,215,256)(H,216,268)(H,217,269)(H,218,257)(H,219,265)(H,220,266)(H,221,258)(H,222,273)(H,223,261)(H,224,252)(H,225,253)(H,226,272)(H,227,279)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,284,285)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,197)/t89-,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-,129-,139-,140-,141-/m0/s1
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| InChIKey |
MRPABPZGFWKLOQ-AUBJFONBSA-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: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5