General Information of the Compound
| Compound ID |
CP0392757
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,26S,29S,32S)-32-(4-aminobutyl)-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-14-(2-amino-2-oxoethyl)-29-[(2S)-butan-2-yl]-2-(3-carbamimidamidopropyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,23,27,30,33,40-decaoxo-1,4,7,10,13,16,22,28,31,34-decazacyclotetracontane-17-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C104H164N32O25
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| Molecular Weight |
2262.655
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C104H164N32O25/c1-8-57(6)84-99(158)127-67(19-11-13-41-105)87(146)117-43-14-9-10-24-82(144)122-68(21-16-44-118-102(109)110)88(147)131-76(51-62-53-115-54-121-62)96(155)130-75(49-60-27-33-64(139)34-28-60)95(154)129-74(47-55(2)3)94(153)132-77(52-80(108)142)97(156)125-69(20-12-15-42-116-81(143)40-38-73(93(152)135-84)123-86(145)66(106)48-59-25-31-63(138)32-26-59)92(151)134-83(56(4)5)98(157)136-85(58(7)137)100(159)128-71(23-18-46-120-104(113)114)89(148)126-72(37-39-79(107)141)91(150)124-70(22-17-45-119-103(111)112)90(149)133-78(101(160)161)50-61-29-35-65(140)36-30-61/h25-36,53-58,66-78,83-85,137-140H,8-24,37-52,105-106H2,1-7H3,(H2,107,141)(H2,108,142)(H,115,121)(H,116,143)(H,117,146)(H,122,144)(H,123,145)(H,124,150)(H,125,156)(H,126,148)(H,127,158)(H,128,159)(H,129,154)(H,130,155)(H,131,147)(H,132,153)(H,133,149)(H,134,151)(H,135,152)(H,136,157)(H,160,161)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t57-,58+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-,85-/m0/s1
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| InChIKey |
QTDDOYSPIKOADE-BSUCQFSCSA-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: PT01909, Neuropeptide Y receptor type 4