General Information of the Compound
| Compound ID |
CP0420154
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]cyclopentyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
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| Structure |
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| Formula |
C76H126N26O17
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| Molecular Weight |
1676.009
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C76H126N26O17/c1-8-10-17-50(95-68(115)57(38-58(77)107)100-71(118)59(40(5)9-2)101-70(117)56(37-44-25-29-46(106)30-26-44)99-67(114)52(21-14-33-89-75(83)84)94-63(110)49(91-42(7)104)19-12-31-87-73(79)80)66(113)98-55(35-39(3)4)69(116)102-60(41(6)103)72(119)96-53(22-15-34-90-76(85)86)64(111)92-48-18-11-16-47(48)62(109)93-51(20-13-32-88-74(81)82)65(112)97-54(61(78)108)36-43-23-27-45(105)28-24-43/h23-30,39-41,47-57,59-60,103,105-106H,8-22,31-38H2,1-7H3,(H2,77,107)(H2,78,108)(H,91,104)(H,92,111)(H,93,109)(H,94,110)(H,95,115)(H,96,119)(H,97,112)(H,98,113)(H,99,114)(H,100,118)(H,101,117)(H,102,116)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t40-,41+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1
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| InChIKey |
HWIYZQDAFNEMLJ-DSKWLTCVSA-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