General Information of the Compound
| Compound ID |
CP0491711
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
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| Structure |
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| Formula |
C44H70N16O8
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| Molecular Weight |
951.148
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=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/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
DSABUOKTPFOKMP-LBBUGJAGSA-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