General Information of the Compound
| Compound ID |
CP0957968
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[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]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Structure |
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| Formula |
C200H324N58O57S2
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| Molecular Weight |
4517.275
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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)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/C200H324N58O57S2/c1-13-16-50-129-174(289)238-133(68-70-158(277)278)177(292)256-164(116(11)262)191(306)240-131(57-43-78-223-199(211)212)176(291)255-165(117(12)263)192(307)250-144(106-317-108-156(274)234-127(170(285)219-81-87-315-91-89-313-85-72-150(268)218-80-86-314-90-88-312-84-71-149(267)216-73-38-37-53-135(195(310)311)235-151(269)61-32-27-25-23-21-19-17-18-20-22-24-26-28-33-62-157(275)276)54-40-75-217-155(273)107-316-105-143(184(299)248-142(104-260)182(297)237-129)249-175(290)132(67-69-147(202)265)239-179(294)139(95-121-99-215-109-229-121)244-167(282)113(8)230-172(287)130(56-42-77-222-198(209)210)236-169(284)124(201)103-259)183(298)246-140(97-159(279)280)181(296)253-162(112(7)15-3)190(305)247-141(96-148(203)266)194(309)258-83-45-59-145(258)185(300)231-114(9)168(283)243-138(94-120-98-225-125-51-35-34-49-123(120)125)178(293)245-137(93-119-63-65-122(264)66-64-119)180(295)254-163(115(10)261)188(303)228-101-152(270)232-126(52-36-39-74-220-196(205)206)171(286)226-102-154(272)251-161(111(6)14-2)189(304)241-134(58-44-79-224-200(213)214)193(308)257-82-46-60-146(257)186(301)252-160(110(4)5)187(302)227-100-153(271)233-128(55-41-76-221-197(207)208)173(288)242-136(166(204)281)92-118-47-30-29-31-48-118/h29-31,34-35,47-49,51,63-66,98-99,109-117,124,126-146,160-165,225,259-264H,13-28,32-33,36-46,50,52-62,67-97,100-108,201H2,1-12H3,(H2,202,265)(H2,203,266)(H2,204,281)(H,215,229)(H,216,267)(H,217,273)(H,218,268)(H,219,285)(H,226,286)(H,227,302)(H,228,303)(H,230,287)(H,231,300)(H,232,270)(H,233,271)(H,234,274)(H,235,269)(H,236,284)(H,237,297)(H,238,289)(H,239,294)(H,240,306)(H,241,304)(H,242,288)(H,243,283)(H,244,282)(H,245,293)(H,246,298)(H,247,305)(H,248,299)(H,249,290)(H,250,307)(H,251,272)(H,252,301)(H,253,296)(H,254,295)(H,255,291)(H,256,292)(H,275,276)(H,277,278)(H,279,280)(H,310,311)(H4,205,206,220)(H4,207,208,221)(H4,209,210,222)(H4,211,212,223)(H4,213,214,224)/t111-,112-,113-,114-,115+,116+,117+,124-,126-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,160-,161-,162-,163-,164-,165-/m0/s1
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| InChIKey |
IAKOWOFORBBMRO-CGPQYYKRSA-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