General Information of the Compound
| Compound ID |
CP0550694
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| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C70H109N17O12S
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| Molecular Weight |
1412.816
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C70H109N17O12S/c1-42(2)58(65(94)79-51(32-37-100-7)60(89)83-55(40-46-41-78-50-24-12-11-22-48(46)50)68(97)87(6)56(26-15-18-35-73)63(92)80-52(69(98)99)25-14-17-34-72)85-66(95)59(43(3)4)84-62(91)54(39-45-28-30-47(88)31-29-45)81-61(90)53(38-44-20-9-8-10-21-44)82-64(93)57(27-19-36-77-70(75)76)86(5)67(96)49(74)23-13-16-33-71/h8-12,20-22,24,28-31,41-43,49,51-59,78,88H,13-19,23,25-27,32-40,71-74H2,1-7H3,(H,79,94)(H,80,92)(H,81,90)(H,82,93)(H,83,89)(H,84,91)(H,85,95)(H,98,99)(H4,75,76,77)/t49-,51+,52-,53+,54+,55+,56+,57+,58+,59+/m1/s1
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| InChIKey |
QQJCDGMNUUWCBM-LHMXMEJMSA-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