General Information of the Compound
| Compound ID |
CP0171870
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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)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]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 |
C69H106N24O18
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| Molecular Weight |
1559.757
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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](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C69H106N24O18/c1-33(2)23-40(70)67(111)93-22-10-15-51(93)66(110)91-49(29-54(73)98)63(107)87-45(25-36-16-18-38(95)19-17-36)60(104)89-47(27-52(71)96)62(106)88-46(26-37-30-81-41-12-7-6-11-39(37)41)61(105)90-48(28-53(72)97)64(108)92-50(32-94)65(109)83-35(5)57(101)82-31-55(99)84-44(24-34(3)4)59(103)86-43(14-9-21-80-69(77)78)58(102)85-42(56(74)100)13-8-20-79-68(75)76/h6-7,11-12,16-19,30,33-35,40,42-51,81,94-95H,8-10,13-15,20-29,31-32,70H2,1-5H3,(H2,71,96)(H2,72,97)(H2,73,98)(H2,74,100)(H,82,101)(H,83,109)(H,84,99)(H,85,102)(H,86,103)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)(H4,75,76,79)(H4,77,78,80)/t35-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
IAKGLILDXYGGRU-UKYSFRFLSA-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