General Information of the Compound
| Compound ID |
CP0160206
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| Compound Name |
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-N-({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)pentanediamide
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| Structure |
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| Formula |
C74H106N22O19
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| Molecular Weight |
1607.797
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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](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C74H106N22O19/c1-37(2)26-44(75)73(115)96-25-11-17-56(96)72(114)94-54(33-60(79)102)69(111)90-50(29-40-18-20-42(98)21-19-40)66(108)92-52(31-58(77)100)68(110)91-51(30-41-34-84-45-15-9-8-14-43(41)45)67(109)93-53(32-59(78)101)70(112)95-55(36-97)71(113)88-47(22-23-57(76)99)63(105)85-35-61(103)86-49(27-38(3)4)65(107)87-46(16-10-24-83-74(81)82)64(106)89-48(62(80)104)28-39-12-6-5-7-13-39/h5-9,12-15,18-21,34,37-38,44,46-56,84,97-98H,10-11,16-17,22-33,35-36,75H2,1-4H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H2,80,104)(H,85,105)(H,86,103)(H,87,107)(H,88,113)(H,89,106)(H,90,111)(H,91,110)(H,92,108)(H,93,109)(H,94,114)(H,95,112)(H4,81,82,83)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
FHVRMMTWQTYJOY-DVOIICMSSA-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