General Information of the Compound
| Compound ID |
CP0451153
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| Compound Name |
(2S,8S,11S)-N-[(2S)-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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-11-carboxamide
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| Formula |
C49H76N18O11
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| Molecular Weight |
1093.262
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)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/C49H76N18O11/c1-26(2)22-36(45(77)64-32(7-4-20-58-48(53)54)42(74)66-35(40(50)72)23-27-9-13-29(68)14-10-27)67-43(75)33(8-5-21-59-49(55)56)63-44(76)34-17-18-38(70)61-31(6-3-19-57-47(51)52)41(73)60-25-39(71)62-37(46(78)65-34)24-28-11-15-30(69)16-12-28/h9-16,26,31-37,68-69H,3-8,17-25H2,1-2H3,(H2,50,72)(H,60,73)(H,61,70)(H,62,71)(H,63,76)(H,64,77)(H,65,78)(H,66,74)(H,67,75)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
RFHHXSZNNSMYFH-PEAOEFARSA-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: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4