General Information of the Compound
| Compound ID |
CP0946222
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Structure |
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| Formula |
C193H311N57O54S2
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| Molecular Weight |
4358.09
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C193H311N57O54S2/c1-13-16-50-123-167(280)230-127(68-70-151(268)269)170(283)248-157(110(11)254)184(297)232-125(57-43-77-215-192(204)205)169(282)247-158(111(12)255)185(298)242-138(100-306-102-149(265)226-121(163(276)211-79-83-304-85-84-303-82-71-143(259)209-72-38-37-53-129(188(301)302)227-144(260)61-32-27-25-23-21-19-17-18-20-22-24-26-28-33-62-150(266)267)54-40-74-210-148(264)101-305-99-137(177(290)240-136(98-252)175(288)229-123)241-168(281)126(67-69-141(195)257)231-172(285)133(89-115-93-208-103-221-115)236-160(273)107(8)222-165(278)124(56-42-76-214-191(202)203)228-162(275)118(194)97-251)176(289)238-134(91-152(270)271)174(287)245-155(106(7)15-3)183(296)239-135(90-142(196)258)187(300)250-81-45-59-139(250)178(291)223-108(9)161(274)235-132(88-114-92-217-119-51-35-34-49-117(114)119)171(284)237-131(87-113-63-65-116(256)66-64-113)173(286)246-156(109(10)253)181(294)220-95-145(261)224-120(52-36-39-73-212-189(198)199)164(277)218-96-147(263)243-154(105(6)14-2)182(295)233-128(58-44-78-216-193(206)207)186(299)249-80-46-60-140(249)179(292)244-153(104(4)5)180(293)219-94-146(262)225-122(55-41-75-213-190(200)201)166(279)234-130(159(197)272)86-112-47-30-29-31-48-112/h29-31,34-35,47-49,51,63-66,92-93,103-111,118,120-140,153-158,217,251-256H,13-28,32-33,36-46,50,52-62,67-91,94-102,194H2,1-12H3,(H2,195,257)(H2,196,258)(H2,197,272)(H,208,221)(H,209,259)(H,210,264)(H,211,276)(H,218,277)(H,219,293)(H,220,294)(H,222,278)(H,223,291)(H,224,261)(H,225,262)(H,226,265)(H,227,260)(H,228,275)(H,229,288)(H,230,280)(H,231,285)(H,232,297)(H,233,295)(H,234,279)(H,235,274)(H,236,273)(H,237,284)(H,238,289)(H,239,296)(H,240,290)(H,241,281)(H,242,298)(H,243,263)(H,244,292)(H,245,287)(H,246,286)(H,247,282)(H,248,283)(H,266,267)(H,268,269)(H,270,271)(H,301,302)(H4,198,199,212)(H4,200,201,213)(H4,202,203,214)(H4,204,205,215)(H4,206,207,216)/t105-,106-,107-,108-,109+,110+,111+,118-,120-,121+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,153-,154-,155-,156-,157-,158-/m0/s1
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| InChIKey |
VRGHMOBQGCZRHO-BWFKDYRHSA-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: PT02666, Neuropeptide FF receptor 2
Protein ID: PT04992, Prolactin-releasing peptide receptor