General Information of the Compound
| Compound ID |
CP0423420
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| Compound Name |
4-[[(2S)-6-amino-1-[[(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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
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| Formula |
C51H82N16O12
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| Molecular Weight |
1111.317
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)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/C51H82N16O12/c1-30(2)27-39(47(77)62-36(10-7-25-58-49(55)56)45(75)64-38(43(54)73)28-31-12-16-33(68)17-13-31)65-46(76)37(11-8-26-59-50(57)67-51(79)60-24-6-5-23-53)63-48(78)40(29-32-14-18-34(69)19-15-32)66-44(74)35(9-3-4-22-52)61-41(70)20-21-42(71)72/h12-19,30,35-40,68-69H,3-11,20-29,52-53H2,1-2H3,(H2,54,73)(H,61,70)(H,62,77)(H,63,78)(H,64,75)(H,65,76)(H,66,74)(H,71,72)(H4,55,56,58)(H4,57,59,60,67,79)/t35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
GZJIPUXBBMCZCH-UNHORJANSA-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
Protein ID: PT01795, Neuropeptide Y receptor type 5