General Information of the Compound
| Compound ID |
CP0375179
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| Compound Name |
(2S)-2-[[(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]-4-amino-4-oxobutanoyl]amino]-N-[(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]butanediamide
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| Structure |
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| Formula |
C73H119N27O18
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| Molecular Weight |
1662.926
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| Canonical SMILES |
CC[C@H](C)[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(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)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/C73H119N27O18/c1-7-36(4)56(99-67(116)51(32-40-18-22-42(104)23-19-40)96-63(112)47(14-10-28-87-72(81)82)92-60(109)45(89-38(6)102)12-8-26-85-70(77)78)68(117)98-53(34-55(75)106)65(114)97-52(33-54(74)105)64(113)95-50(30-35(2)3)66(115)100-57(37(5)101)69(118)93-48(15-11-29-88-73(83)84)61(110)90-44-25-24-43(44)59(108)91-46(13-9-27-86-71(79)80)62(111)94-49(58(76)107)31-39-16-20-41(103)21-17-39/h16-23,35-37,43-53,56-57,101,103-104H,7-15,24-34H2,1-6H3,(H2,74,105)(H2,75,106)(H2,76,107)(H,89,102)(H,90,110)(H,91,108)(H,92,109)(H,93,118)(H,94,111)(H,95,113)(H,96,112)(H,97,114)(H,98,117)(H,99,116)(H,100,115)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t36-,37+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-,57-/m0/s1
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| InChIKey |
HLMWFNBOZLAPKN-MSYCJHJPSA-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