General Information of the Compound
| Compound ID |
CP0418989
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| Compound Name |
(9S,12S,15S)-4-amino-N-[(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]-15-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-2,11,14,17,20-pentaoxo-1,3,5,10,13,16,21-heptazacyclopentacos-4-ene-9-carboxamide
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| Formula |
C51H80N18O11
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| Molecular Weight |
1121.316
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(N)=N)C(=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/C51H80N18O11/c1-29(2)26-38(46(78)64-35(9-6-24-60-49(55)56)44(76)66-37(42(52)74)27-30-11-15-32(70)16-12-30)67-45(77)36-10-7-25-61-50(57)69-51(80)62-22-4-3-21-58-40(72)19-20-41(73)63-34(8-5-23-59-48(53)54)43(75)68-39(47(79)65-36)28-31-13-17-33(71)18-14-31/h11-18,29,34-39,70-71H,3-10,19-28H2,1-2H3,(H2,52,74)(H,58,72)(H,63,73)(H,64,78)(H,65,79)(H,66,76)(H,67,77)(H,68,75)(H4,53,54,59)(H4,55,56,60)(H4,57,61,62,69,80)/t34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
HRFROEUEVCIDOO-BGBFCPIGSA-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