General Information of the Compound
| Compound ID |
CP0469093
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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]cyclobutyl]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 |
C75H124N26O17
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| Molecular Weight |
1661.982
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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]1CC[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/C75H124N26O17/c1-8-10-15-49(94-67(114)56(37-57(76)106)99-70(117)58(39(5)9-2)100-69(116)55(36-43-22-26-45(105)27-23-43)98-66(113)51(18-13-32-88-74(82)83)93-62(109)48(90-41(7)103)16-11-30-86-72(78)79)65(112)97-54(34-38(3)4)68(115)101-59(40(6)102)71(118)95-52(19-14-33-89-75(84)85)63(110)91-47-29-28-46(47)61(108)92-50(17-12-31-87-73(80)81)64(111)96-53(60(77)107)35-42-20-24-44(104)25-21-42/h20-27,38-40,46-56,58-59,102,104-105H,8-19,28-37H2,1-7H3,(H2,76,106)(H2,77,107)(H,90,103)(H,91,110)(H,92,108)(H,93,109)(H,94,114)(H,95,118)(H,96,111)(H,97,112)(H,98,113)(H,99,117)(H,100,116)(H,101,115)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t39-,40+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1
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| InChIKey |
HFEQQGRFKOONEQ-GVHBCULVSA-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