General Information of the Compound
| Compound ID |
CP0302842
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C76H120N22O16
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| Molecular Weight |
1597.934
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C76H120N22O16/c1-9-11-24-48(77)63(103)96-62(44(8)100)74(114)98-33-20-28-56(98)69(109)92-53(35-45-21-13-12-14-22-45)66(106)91-54(36-46-37-85-49-25-16-15-23-47(46)49)67(107)88-50(26-17-30-83-75(79)80)64(104)87-39-59(102)94-60(42(5)6)72(112)93-55(40-99)68(108)90-52(34-41(3)4)65(105)89-51(27-18-31-84-76(81)82)73(113)97-32-19-29-57(97)70(110)95-61(43(7)10-2)71(111)86-38-58(78)101/h12-16,21-23,25,37,41-44,48,50-57,60-62,85,99-100H,9-11,17-20,24,26-36,38-40,77H2,1-8H3,(H2,78,101)(H,86,111)(H,87,104)(H,88,107)(H,89,105)(H,90,108)(H,91,106)(H,92,109)(H,93,112)(H,94,102)(H,95,110)(H,96,103)(H4,79,80,83)(H4,81,82,84)/t43-,44+,48-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
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| InChIKey |
IVHLRICDLYXNSF-RZQIEMFVSA-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