General Information of the Compound
| Compound ID |
CP0415077
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C74H109N17O18
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| Molecular Weight |
1524.787
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C74H109N17O18/c1-36(2)30-52(84-68(104)57-19-15-29-91(57)73(109)56(31-37(3)4)87-72(108)61(42(10)94)90-69(105)58(38(5)6)81-43(11)95)65(101)83-55(34-46-35-79-50-17-13-12-16-49(46)50)64(100)80-39(7)63(99)88-59(40(8)92)70(106)86-54(33-45-22-26-48(97)27-23-45)67(103)89-60(41(9)93)71(107)85-53(32-44-20-24-47(96)25-21-44)66(102)82-51(62(75)98)18-14-28-78-74(76)77/h12-13,16-17,20-27,35-42,51-61,79,92-94,96-97H,14-15,18-19,28-34H2,1-11H3,(H2,75,98)(H,80,100)(H,81,95)(H,82,102)(H,83,101)(H,84,104)(H,85,107)(H,86,106)(H,87,108)(H,88,99)(H,89,103)(H,90,105)(H4,76,77,78)/t39-,40+,41+,42+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
VVLWFNAOLOSWTC-ADEHJZBQSA-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