General Information of the Compound
| Compound ID |
CP0903453
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]-4-methyl-pentanamide
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| Structure |
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| Formula |
C48H74N18O9
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| Molecular Weight |
1047.237
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=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](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C48H74N18O9/c1-26(2)21-37(44(74)63-34(12-7-19-57-47(52)53)42(72)65-36(40(49)70)23-29-24-59-32-10-5-4-9-31(29)32)66-43(73)35(13-8-20-58-48(54)55)64-45(75)38(22-28-14-16-30(68)17-15-28)62-39(69)25-60-41(71)33(61-27(3)67)11-6-18-56-46(50)51/h4-5,9-10,14-17,24,26,33-38,59,68H,6-8,11-13,18-23,25H2,1-3H3,(H2,49,70)(H,60,71)(H,61,67)(H,62,69)(H,63,74)(H,64,75)(H,65,72)(H,66,73)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
VHDRCZPPRIRVKL-JPRYDEJLSA-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: PT01795, Neuropeptide Y receptor type 5