General Information of the Compound
| Compound ID |
CP0418614
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| Compound Name |
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-(3-aminopropylcarbamoylamino)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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Formula |
C50H80N18O12
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| Molecular Weight |
1125.304
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)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/C50H80N18O12/c1-28(2)25-37(45(78)63-34(8-4-22-59-48(55)56)43(76)65-36(41(52)74)26-29-10-14-31(69)15-11-29)66-44(77)35(9-5-23-60-49(57)68-50(80)61-24-6-20-51)64-46(79)38(27-30-12-16-32(70)17-13-30)67-42(75)33(7-3-21-58-47(53)54)62-39(71)18-19-40(72)73/h10-17,28,33-38,69-70H,3-9,18-27,51H2,1-2H3,(H2,52,74)(H,62,71)(H,63,78)(H,64,79)(H,65,76)(H,66,77)(H,67,75)(H,72,73)(H4,53,54,58)(H4,55,56,59)(H4,57,60,61,68,80)/t33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
TUUPHEADJNWDNN-JPRYDEJLSA-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
Protein ID: PT01795, Neuropeptide Y receptor type 5