General Information of the Compound
| Compound ID |
CP0375161
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-2-[[(2S)-1-[[(1S,2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]cyclopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
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| Structure |
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| Formula |
C78H123N25O16
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| Molecular Weight |
1667.001
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)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(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCC[C@H]1C(=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/C78H123N25O16/c1-8-41(5)62(74(118)94-52-18-11-16-50(52)66(110)95-54(20-13-31-89-77(83)84)68(112)93-51-17-10-15-49(51)65(109)96-55(21-14-32-90-78(85)86)69(113)97-56(64(80)108)34-44-22-26-47(105)27-23-44)102-72(116)57(33-40(3)4)98-71(115)60(37-61(79)107)101-75(119)63(42(6)9-2)103-73(117)58(35-45-24-28-48(106)29-25-45)99-70(114)59(36-46-38-87-39-91-46)100-67(111)53(92-43(7)104)19-12-30-88-76(81)82/h22-29,38-42,49-60,62-63,105-106H,8-21,30-37H2,1-7H3,(H2,79,107)(H2,80,108)(H,87,91)(H,92,104)(H,93,112)(H,94,118)(H,95,110)(H,96,109)(H,97,113)(H,98,115)(H,99,114)(H,100,111)(H,101,119)(H,102,116)(H,103,117)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t41-,42-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
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| InChIKey |
WHYFKXFBZWHHNF-JHBAXKEZSA-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