General Information of the Compound
| Compound ID |
CP0360704
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| Compound Name |
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-N-[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
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| Structure |
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| Formula |
C75H100N18O18
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| Molecular Weight |
1541.733
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C75H100N18O18/c1-39(2)27-48(76)75(111)93-26-14-21-59(93)74(110)91-57(35-62(79)98)71(107)87-53(31-44-22-24-46(95)25-23-44)68(104)89-55(33-60(77)96)70(106)88-54(32-45-36-81-49-20-13-12-19-47(45)49)69(105)90-56(34-61(78)97)72(108)92-58(38-94)73(109)86-52(30-43-17-10-7-11-18-43)66(102)82-37-63(99)84-51(28-40(3)4)67(103)83-41(5)65(101)85-50(64(80)100)29-42-15-8-6-9-16-42/h6-13,15-20,22-25,36,39-41,48,50-59,81,94-95H,14,21,26-35,37-38,76H2,1-5H3,(H2,77,96)(H2,78,97)(H2,79,98)(H2,80,100)(H,82,102)(H,83,103)(H,84,99)(H,85,101)(H,86,109)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)/t41-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
ADIXEVXADNNEHE-SLYQSURSSA-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