General Information of the Compound
| Compound ID |
CP0440551
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| Compound Name |
2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
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| Structure |
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| Formula |
C76H119N21O17
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| Molecular Weight |
1598.918
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C76H119N21O17/c1-9-11-24-48(77)63(103)95-62(44(8)99)74(114)97-33-20-28-56(97)69(109)91-53(35-45-21-13-12-14-22-45)66(106)90-54(36-46-37-84-49-25-16-15-23-47(46)49)67(107)87-50(26-17-30-82-75(78)79)64(104)85-38-58(100)93-60(42(5)6)72(112)92-55(40-98)68(108)89-52(34-41(3)4)65(105)88-51(27-18-31-83-76(80)81)73(113)96-32-19-29-57(96)70(110)94-61(43(7)10-2)71(111)86-39-59(101)102/h12-16,21-23,25,37,41-44,48,50-57,60-62,84,98-99H,9-11,17-20,24,26-36,38-40,77H2,1-8H3,(H,85,104)(H,86,111)(H,87,107)(H,88,105)(H,89,108)(H,90,106)(H,91,109)(H,92,112)(H,93,100)(H,94,110)(H,95,103)(H,101,102)(H4,78,79,82)(H4,80,81,83)/t43-,44+,48-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
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| InChIKey |
CFJCUMTYUVLAQW-RZQIEMFVSA-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: PT01155, Growth hormone secretagogue receptor type 1