General Information of the Compound
| Compound ID |
CP0494959
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-(1-carbamimidoylpiperidin-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C68H110N20O19
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| Molecular Weight |
1511.749
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCN(CC1)C(N)=N)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C68H110N20O19/c1-39(2)31-47(64(106)107)79-61(103)56(68(3,4)5)81-57(99)45(32-40-12-14-43(89)15-13-40)78-58(100)48-10-7-21-87(48)62(104)44(9-6-20-75-65(69)70)77-60(102)55(42-18-25-86(26-19-42)67(73)74)80-59(101)49-11-8-22-88(49)63(105)46(33-41-16-23-85(24-17-41)66(71)72)76-50(90)34-83(36-52(93)94)29-27-82(35-51(91)92)28-30-84(37-53(95)96)38-54(97)98/h12-15,39,41-42,44-49,55-56,89H,6-11,16-38H2,1-5H3,(H3,71,72)(H3,73,74)(H,76,90)(H,77,102)(H,78,100)(H,79,103)(H,80,101)(H,81,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,106,107)(H4,69,70,75)/t44-,45-,46-,47-,48-,49-,55-,56+/m0/s1
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| InChIKey |
RGARGGDLZYEIKK-QGBXBVNDSA-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