General Information of the Compound
| Compound ID |
CP0569733
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C63H100N18O13
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| Molecular Weight |
1317.606
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C63H100N18O13/c1-38(2)32-49(56(66)88)79-55(87)37-75-57(89)39(3)76-58(90)40(4)77-61(93)48(19-15-31-72-63(67)68)78-54(86)36-74-53(85)22-9-13-29-70-51(83)20-8-12-28-69-52(84)21-10-14-30-71-60(92)47(18-7-11-27-64)80-62(94)50(33-41-23-25-43(82)26-24-41)81-59(91)45(65)34-42-35-73-46-17-6-5-16-44(42)46/h5-6,16-17,23-26,35,38-40,45,47-50,73,82H,7-15,18-22,27-34,36-37,64-65H2,1-4H3,(H2,66,88)(H,69,84)(H,70,83)(H,71,92)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,86)(H,79,87)(H,80,94)(H,81,91)(H4,67,68,72)/t39-,40-,45-,47-,48-,49-,50-/m0/s1
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| InChIKey |
NDPYOUYRQGSPLE-KUVKOWMYSA-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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| PubChem ID | |||||||||||||||||||
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: PT06160, Neuropeptides B/W receptor type 1