General Information of the Compound
| Compound ID |
CP0404685
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| Compound Name |
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C43H63N11O8
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| Molecular Weight |
862.046
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H63N11O8/c1-3-4-16-33(50-28(2)55)40(59)49-26-39(58)54(21-11-10-19-44)27-38(57)51-35(22-29-13-6-5-7-14-29)43(62)52-34(18-12-20-45)42(61)53-36(41(60)48-25-37(46)56)23-30-24-47-32-17-9-8-15-31(30)32/h5-9,13-15,17,24,33-36,47H,3-4,10-12,16,18-23,25-27,44-45H2,1-2H3,(H2,46,56)(H,48,60)(H,49,59)(H,50,55)(H,51,57)(H,52,62)(H,53,61)/t33-,34-,35+,36-/m0/s1
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| InChIKey |
KUNGBRWETVSHKU-KFIZHRIMSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5