General Information of the Compound
| Compound ID |
CP0479645
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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 |
C44H70N16O9
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| Molecular Weight |
967.147
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)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/C44H70N16O9/c1-24(2)21-34(40(68)56-31(8-5-19-53-43(48)49)38(66)58-33(36(45)64)22-26-10-14-28(62)15-11-26)59-39(67)32(9-6-20-54-44(50)51)57-41(69)35(23-27-12-16-29(63)17-13-27)60-37(65)30(55-25(3)61)7-4-18-52-42(46)47/h10-17,24,30-35,62-63H,4-9,18-23H2,1-3H3,(H2,45,64)(H,55,61)(H,56,68)(H,57,69)(H,58,66)(H,59,67)(H,60,65)(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 |
TYUDOPVEMCACJG-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: PT01909, Neuropeptide Y receptor type 4