General Information of the Compound
| Compound ID |
CP0405521
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,5R,8S,11S,19R)-19-[[(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-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-2-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-3,6,9,14,20-pentaoxo-1,4,7,10,15-pentazacycloicosane-11-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C110H167N35O28
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| Molecular Weight |
2427.763
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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@@H]1CCCNC(=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/C110H167N35O28/c1-10-55(5)85(103(169)140-80(50-83(112)152)100(166)131-72-16-12-39-122-84(153)37-36-73(93(159)130-70(18-14-41-124-108(115)116)92(158)141-81(106(172)173)48-63-26-34-68(151)35-27-63)132-90(156)71(19-15-42-125-109(117)118)134-105(171)87(59(9)147)145-104(170)86(56(6)11-2)143-95(72)161)144-101(167)78(47-62-24-32-67(150)33-25-62)138-99(165)79(49-64-51-121-53-127-64)139-94(160)74(38-43-126-110(119)120)133-96(162)75(44-54(3)4)135-89(155)58(8)128-102(168)82(52-146)142-98(164)77(46-61-22-30-66(149)31-23-61)137-97(163)76(45-60-20-28-65(148)29-21-60)136-91(157)69(129-88(154)57(7)111)17-13-40-123-107(113)114/h20-35,51,53-59,69-82,85-87,146-151H,10-19,36-50,52,111H2,1-9H3,(H2,112,152)(H,121,127)(H,122,153)(H,128,168)(H,129,154)(H,130,159)(H,131,166)(H,132,156)(H,133,162)(H,134,171)(H,135,155)(H,136,157)(H,137,163)(H,138,165)(H,139,160)(H,140,169)(H,141,158)(H,142,164)(H,143,161)(H,144,167)(H,145,170)(H,172,173)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)/t55-,56-,57-,58-,59+,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-,87+/m0/s1
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| InChIKey |
IRLXEZIEHOYDEE-FXDHAGSHSA-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