General Information of the Compound
| Compound ID |
CP0456606
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,5S,8R,11S,14S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carbamimidamidobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-butan-2-yl]-11-(3-carbamimidamidopropyl)-8-[(1R)-1-hydroxyethyl]-2-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C108H163N35O28
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| Molecular Weight |
2399.709
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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](CCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]1(C)NC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C108H163N35O28/c1-11-53(5)82(99(166)136-77(48-80(110)150)98(165)143-108(10)103(171)141-83(54(6)12-2)100(167)140-84(57(9)145)101(168)130-69(18-15-40-122-106(115)116)87(154)128-70(35-36-81(151)142-108)90(157)127-68(17-14-39-121-105(113)114)89(156)137-78(102(169)170)46-61-25-33-66(149)34-26-61)139-96(163)75(45-60-23-31-65(148)32-24-60)134-95(162)76(47-62-49-119-51-124-62)135-91(158)71(37-41-123-107(117)118)129-92(159)72(42-52(3)4)131-86(153)56(8)125-97(164)79(50-144)138-94(161)74(44-59-21-29-64(147)30-22-59)133-93(160)73(43-58-19-27-63(146)28-20-58)132-88(155)67(126-85(152)55(7)109)16-13-38-120-104(111)112/h19-34,49,51-57,67-79,82-84,144-149H,11-18,35-48,50,109H2,1-10H3,(H2,110,150)(H,119,124)(H,125,164)(H,126,152)(H,127,157)(H,128,154)(H,129,159)(H,130,168)(H,131,153)(H,132,155)(H,133,160)(H,134,162)(H,135,158)(H,136,166)(H,137,156)(H,138,161)(H,139,163)(H,140,167)(H,141,171)(H,142,151)(H,143,165)(H,169,170)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t53-,54-,55-,56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,108-/m0/s1
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| InChIKey |
ANYAVUDKSCRXKN-CJVXONMJSA-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