General Information of the Compound
| Compound ID |
CP0519951
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| Compound Name |
(2S)-2-[2-[[(1S)-4-[[(5S)-5-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]ethyl]-3-oxononadecanoic acid
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| Structure |
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| Formula |
C219H349N55O61
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| Molecular Weight |
4728.525
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| Canonical SMILES |
CCCCCCCCCCCCCCCCC(=O)[C@H](CCN[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C219H349N55O61/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-39-75-164(280)133(213(330)331)88-95-232-147(214(332)333)79-85-168(284)233-93-51-46-67-139(245-189(306)142(77-83-166(226)282)248-186(303)138(66-44-49-91-222)247-201(318)157(116-276)261-194(311)149(102-120(5)6)254-197(314)155(109-175(294)295)259-202(319)158(117-277)263-208(325)178(127(14)279)267-199(316)152(105-129-60-37-34-38-61-129)260-207(324)177(126(13)278)265-170(286)113-238-184(301)141(76-82-165(225)281)264-216(335)219(17,18)268-183(300)134(224)107-131-111-231-118-239-131)188(305)258-154(108-174(292)293)196(313)250-144(80-86-172(288)289)191(308)249-143(78-84-167(227)283)190(307)246-140(69-52-94-234-217(229)230)185(302)240-124(11)181(298)244-137(65-43-48-90-221)187(304)253-148(101-119(3)4)193(310)256-151(104-128-58-35-33-36-59-128)198(315)266-176(122(9)20-2)206(323)251-145(81-87-173(290)291)192(309)257-153(106-130-110-235-135-63-41-40-62-132(130)135)195(312)255-150(103-121(7)8)203(320)269-218(15,16)215(334)242-123(10)180(297)237-112-169(285)236-114-171(287)270-96-55-72-161(270)210(327)271-97-54-71-160(271)205(322)262-156(115-275)200(317)241-125(12)182(299)252-146(68-45-50-92-223)209(326)273-99-56-73-162(273)212(329)274-100-57-74-163(274)211(328)272-98-53-70-159(272)204(321)243-136(179(228)296)64-42-47-89-220/h33-38,40-41,58-63,110-111,118-127,133-134,136-163,176-178,232,235,275-279H,19-32,39,42-57,64-109,112-117,220-224H2,1-18H3,(H2,225,281)(H2,226,282)(H2,227,283)(H2,228,296)(H,231,239)(H,233,284)(H,236,285)(H,237,297)(H,238,301)(H,240,302)(H,241,317)(H,242,334)(H,243,321)(H,244,298)(H,245,306)(H,246,307)(H,247,318)(H,248,303)(H,249,308)(H,250,313)(H,251,323)(H,252,299)(H,253,304)(H,254,314)(H,255,312)(H,256,310)(H,257,309)(H,258,305)(H,259,319)(H,260,324)(H,261,311)(H,262,322)(H,263,325)(H,264,335)(H,265,286)(H,266,315)(H,267,316)(H,268,300)(H,269,320)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,330,331)(H,332,333)(H4,229,230,234)/t122-,123-,124-,125-,126+,127+,133-,134-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,176-,177-,178-/m0/s1
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| InChIKey |
YWXNRZLNFCWOKF-JTRMNSRMSA-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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT01473, Glucagon receptor