General Information of the Compound
| Compound ID |
CP0169048
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| Compound Name |
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10R,13R,16R,19S,24R,27S,30S,33S,36S,39R,46S,49S,52S,55S)-30-(4-aminobutyl)-19-[[(2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-16,27,33,36,52-pentakis(3-carbamimidamidopropyl)-4-(2-carboxyethyl)-10,13-bis(carboxymethyl)-46,49-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-55-(2-methylpropyl)-3,6,9,12,15,18,25,28,31,34,37,44,47,50,53,56-hexadecaoxo-21,22,41,42-tetrathia-2,5,8,11,14,17,26,29,32,35,38,45,48,51,54,57-hexadecazabicyclo[22.19.14]heptapentacontane-39-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C190H314N64O58S4
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| Molecular Weight |
4551.26
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)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)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C190H314N64O58S4/c1-19-21-41-102(192)148(276)252-145(98(18)262)182(310)254-68-37-51-131(254)174(302)237-118(72-99-38-23-22-24-39-99)161(289)234-119(73-100-76-215-103-42-26-25-40-101(100)103)162(290)221-104(44-29-60-208-184(194)195)149(277)216-78-135(265)247-140(91(9)10)178(306)242-125(82-258)167(295)232-115(69-88(3)4)158(286)229-113(50-35-66-214-190(206)207)181(309)253-67-36-52-132(253)175(303)249-142(93(13)20-2)176(304)217-77-134(264)218-94(14)146(274)238-122(79-255)168(296)246-128-85-314-313-84-127-170(298)225-107(46-31-62-210-186(198)199)152(280)222-105(43-27-28-59-191)150(278)223-106(45-30-61-209-185(196)197)151(279)224-109(48-33-64-212-188(202)203)155(283)243-129(172(300)241-124(81-257)166(294)233-116(70-89(5)6)159(287)240-126(83-259)169(297)248-141(92(11)12)177(305)219-95(15)147(275)220-111(53-56-133(193)263)156(284)230-114(183(311)312)55-58-137(268)269)86-315-316-87-130(173(301)250-144(97(17)261)180(308)251-143(96(16)260)179(307)228-110(49-34-65-213-189(204)205)154(282)231-117(71-90(7)8)160(288)245-127)244-157(285)112(54-57-136(266)267)227-165(293)123(80-256)239-164(292)121(75-139(272)273)236-163(291)120(74-138(270)271)235-153(281)108(226-171(128)299)47-32-63-211-187(200)201/h22-26,38-40,42,76,88-98,102,104-132,140-145,215,255-262H,19-21,27-37,41,43-75,77-87,191-192H2,1-18H3,(H2,193,263)(H,216,277)(H,217,304)(H,218,264)(H,219,305)(H,220,275)(H,221,290)(H,222,280)(H,223,278)(H,224,279)(H,225,298)(H,226,299)(H,227,293)(H,228,307)(H,229,286)(H,230,284)(H,231,282)(H,232,295)(H,233,294)(H,234,289)(H,235,281)(H,236,291)(H,237,302)(H,238,274)(H,239,292)(H,240,287)(H,241,300)(H,242,306)(H,243,283)(H,244,285)(H,245,288)(H,246,296)(H,247,265)(H,248,297)(H,249,303)(H,250,301)(H,251,308)(H,252,276)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,194,195,208)(H4,196,197,209)(H4,198,199,210)(H4,200,201,211)(H4,202,203,212)(H4,204,205,213)(H4,206,207,214)/t93-,94+,95-,96+,97+,98+,102-,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-,130-,131-,132-,140-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
XQPOQGBASRDUGC-FJOUPPRMSA-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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| PubChem ID | |||||||||||||||||||
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: PT01155, Growth hormone secretagogue receptor type 1