General Information of the Compound
| Compound ID |
CP0418603
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| Compound Name |
4-[[(2S)-1-[[(2S)-5-[[amino-(4-aminobutylcarbamoylamino)methylidene]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Formula |
C42H73N17O10
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| Molecular Weight |
976.155
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C42H73N17O10/c1-24(2)22-31(38(68)56-28(9-6-20-51-40(47)48)36(66)57-30(34(44)64)23-25-11-13-26(60)14-12-25)58-37(67)29(10-7-21-52-41(49)59-42(69)53-18-4-3-17-43)55-35(65)27(8-5-19-50-39(45)46)54-32(61)15-16-33(62)63/h11-14,24,27-31,60H,3-10,15-23,43H2,1-2H3,(H2,44,64)(H,54,61)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,62,63)(H4,45,46,50)(H4,47,48,51)(H4,49,52,53,59,69)/t27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
YILKWIHJBDBPGT-QKUYTOGTSA-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