General Information of the Compound
| Compound ID |
CP0160202
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C78H106N20O19
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| Molecular Weight |
1627.827
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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](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C78H106N20O19/c1-41(2)29-49(79)76(115)98-28-14-22-61(98)75(114)95-58(37-64(82)103)72(111)91-54(32-45-23-25-47(100)26-24-45)69(108)93-56(35-62(80)101)71(110)92-55(34-46-38-86-50-20-12-11-19-48(46)50)70(109)94-57(36-63(81)102)73(112)97-60(40-99)74(113)90-53(31-43-15-7-5-8-16-43)66(105)87-39-65(104)88-52(30-42(3)4)68(107)89-51(21-13-27-85-78(83)84)67(106)96-59(77(116)117)33-44-17-9-6-10-18-44/h5-12,15-20,23-26,38,41-42,49,51-61,86,99-100H,13-14,21-22,27-37,39-40,79H2,1-4H3,(H2,80,101)(H2,81,102)(H2,82,103)(H,87,105)(H,88,104)(H,89,107)(H,90,113)(H,91,111)(H,92,110)(H,93,108)(H,94,109)(H,95,114)(H,96,106)(H,97,112)(H,116,117)(H4,83,84,85)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
AURRBCSZKDKGPU-WOUDKVOTSA-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