General Information of the Compound
| Compound ID |
CP0506132
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| Compound Name |
(4S)-4-[[2-[[(2S)-1-[(2S)-2-[acetyl-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-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-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C191H291N55O55
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| Molecular Weight |
4237.759
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)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)N([C@@H](CC(N)=O)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)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)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](CO)C(N)=O)C(C)=O
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| InChI |
InChI=1S/C191H291N55O55/c1-16-97(9)151(239-174(288)130(82-107-46-56-113(254)57-47-107)231-170(284)131(84-109-89-207-93-213-109)232-160(274)118(33-23-69-209-189(201)202)221-167(281)126(77-95(5)6)226-158(272)116(30-18-20-66-192)223-178(292)141-39-29-74-244(141)185(299)124(31-19-21-67-193)225-175(289)137(92-248)238-179(293)140-38-28-73-243(140)184(298)115(194)79-104-40-50-110(251)51-41-104)180(294)235-132(85-144(196)257)171(285)228-127(78-96(7)8)173(287)240-152(98(10)17-2)181(295)241-153(102(14)249)182(296)224-120(35-25-71-211-191(205)206)157(271)222-122(60-63-143(195)256)163(277)220-119(34-24-70-210-190(203)204)161(275)236-135(83-108-48-58-114(255)59-49-108)186(300)246(103(15)250)142(88-145(197)258)187(301)245-75-26-36-138(245)176(290)212-90-146(259)217-121(61-64-147(260)261)162(276)233-133(86-149(264)265)166(280)216-101(13)183(297)242-72-27-37-139(242)177(291)215-100(12)156(270)219-123(62-65-148(262)263)164(278)234-134(87-150(266)267)172(286)227-125(76-94(3)4)165(279)214-99(11)155(269)218-117(32-22-68-208-188(199)200)159(273)229-128(80-105-42-52-111(252)53-43-105)168(282)230-129(81-106-44-54-112(253)55-45-106)169(283)237-136(91-247)154(198)268/h40-59,89,93-102,115-142,151-153,247-249,251-255H,16-39,60-88,90-92,192-194H2,1-15H3,(H2,195,256)(H2,196,257)(H2,197,258)(H2,198,268)(H,207,213)(H,212,290)(H,214,279)(H,215,291)(H,216,280)(H,217,259)(H,218,269)(H,219,270)(H,220,277)(H,221,281)(H,222,271)(H,223,292)(H,224,296)(H,225,289)(H,226,272)(H,227,286)(H,228,285)(H,229,273)(H,230,282)(H,231,284)(H,232,274)(H,233,276)(H,234,278)(H,235,294)(H,236,275)(H,237,283)(H,238,293)(H,239,288)(H,240,287)(H,241,295)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t97-,98-,99-,100-,101-,102+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,151-,152-,153-/m0/s1
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| InChIKey |
PHGPLBKCZTYPBD-OHGQXCGUSA-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