General Information of the Compound
| Compound ID |
CP0480523
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-[3,6-bis(diethylamino)-4a,9a-dihydroxanthen-9-ylium-9-yl]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C82H108N19O14+
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| Molecular Weight |
1583.885
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| Canonical SMILES |
CCN(CC)C1=CC2Oc3cc(ccc3[C+](C2C=C1)c1ccccc1C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N(CC)CC
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| InChI |
InChI=1S/C82H107N19O14/c1-6-99(7-2)51-29-35-57-67(45-51)115-68-46-52(100(8-3)9-4)30-36-58(68)71(57)55-20-13-14-21-56(55)79(113)98(5)66(44-50-27-33-54(103)34-28-50)78(112)97-63(43-48-18-11-10-12-19-48)75(109)92-60(37-38-69(83)104)74(108)96-64(47-70(84)105)76(110)94-61(23-16-40-91-82(88)89)80(114)101-41-17-24-65(101)77(111)93-59(22-15-39-90-81(86)87)73(107)95-62(72(85)106)42-49-25-31-53(102)32-26-49/h10-14,18-21,25-36,45-46,57,59-67H,6-9,15-17,22-24,37-44,47H2,1-5H3,(H21-,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,102,103,104,105,106,107,108,109,110,111,112)/p+1/t57?,59-,60-,61-,62-,63-,64-,65-,66+,67?/m0/s1
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| InChIKey |
SKSGVDRAQZKWGG-BGCADYTJSA-O
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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