General Information of the Compound
| Compound ID |
CP0409336
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,5R,8S,11S,20R)-20-[[(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]-2-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-5-[(1R)-1-hydroxyethyl]-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C111H169N35O28
|
||||||||||||||||||
| Molecular Weight |
2441.79
|
||||||||||||||||||
| 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]1CCCCNC(=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C111H169N35O28/c1-10-56(5)86(104(170)141-81(51-84(113)153)101(167)132-70-17-12-13-40-123-85(154)38-37-74(94(160)131-72(19-15-42-125-109(116)117)93(159)142-82(107(173)174)49-64-27-35-69(152)36-28-64)133-91(157)73(20-16-43-126-110(118)119)135-106(172)88(60(9)148)146-105(171)87(57(6)11-2)144-96(70)162)145-102(168)79(48-63-25-33-68(151)34-26-63)139-100(166)80(50-65-52-122-54-128-65)140-95(161)75(39-44-127-111(120)121)134-97(163)76(45-55(3)4)136-90(156)59(8)129-103(169)83(53-147)143-99(165)78(47-62-23-31-67(150)32-24-62)138-98(164)77(46-61-21-29-66(149)30-22-61)137-92(158)71(130-89(155)58(7)112)18-14-41-124-108(114)115/h21-36,52,54-60,70-83,86-88,147-152H,10-20,37-51,53,112H2,1-9H3,(H2,113,153)(H,122,128)(H,123,154)(H,129,169)(H,130,155)(H,131,160)(H,132,167)(H,133,157)(H,134,163)(H,135,172)(H,136,156)(H,137,158)(H,138,164)(H,139,166)(H,140,161)(H,141,170)(H,142,159)(H,143,165)(H,144,162)(H,145,168)(H,146,171)(H,173,174)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t56-,57-,58-,59-,60+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PCJHOKZPXFZXAL-UFLRESRLSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2