General Information of the Compound
| Compound ID |
CP0379071
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| Compound Name |
(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-azido-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]octanamide
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| Structure |
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| Formula |
C51H73N17O8
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| Molecular Weight |
1052.256
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| Canonical SMILES |
CCCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CN=[N+]=[N-])C(N)=O
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| InChI |
InChI=1S/C51H73N17O8/c1-4-6-8-12-21-38(62-45(71)37(19-7-5-2)61-31(3)69)46(72)66-42(26-34-28-56-30-59-34)50(76)64-40(24-32-16-10-9-11-17-32)48(74)63-39(22-15-23-57-51(53)54)47(73)65-41(49(75)67-43(44(52)70)29-60-68-55)25-33-27-58-36-20-14-13-18-35(33)36/h9-11,13-14,16-18,20,27-28,30,37-43,58H,4-8,12,15,19,21-26,29H2,1-3H3,(H2,52,70)(H,56,59)(H,61,69)(H,62,71)(H,63,74)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,53,54,57)/t37-,38-,39-,40+,41-,42-,43-/m0/s1
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| InChIKey |
GMRAYQVDTHJHDB-ZRBRQIMBSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor