General Information of the Compound
| Compound ID |
CP0530735
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| Compound Name |
(2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide
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| Structure |
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| Formula |
C74H109N19O16
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| Molecular Weight |
1520.803
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
SDXFRAOZSUERSZ-DFWPTFNMSA-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
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5