General Information of the Compound
| Compound ID |
CP0171872
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| Compound Name |
(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide
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| Structure |
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| Formula |
C72H103N21O18
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| Molecular Weight |
1550.745
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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](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C72H103N21O18/c1-36(2)25-44(73)71(111)93-24-12-18-55(93)70(110)91-53(32-58(76)98)67(107)87-49(28-40-19-21-42(95)22-20-40)64(104)89-51(30-56(74)96)66(106)88-50(29-41-33-81-45-16-10-9-15-43(41)45)65(105)90-52(31-57(75)97)68(108)92-54(35-94)69(109)86-48(27-39-13-7-6-8-14-39)61(101)82-34-59(99)84-47(26-37(3)4)63(103)85-46(17-11-23-80-72(78)79)62(102)83-38(5)60(77)100/h6-10,13-16,19-22,33,36-38,44,46-55,81,94-95H,11-12,17-18,23-32,34-35,73H2,1-5H3,(H2,74,96)(H2,75,97)(H2,76,98)(H2,77,100)(H,82,101)(H,83,102)(H,84,99)(H,85,103)(H,86,109)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)(H4,78,79,80)/t38-,44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
YOFQOZHPMATBHP-SOLHVGTRSA-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