General Information of the Compound
| Compound ID |
CP0533989
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| Compound Name |
3-[(9R,15S,18S,24S,27S,33S,36R,39S,42S,45S,48R)-48-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-9-[[(2S)-2-aminopropanoyl]amino]-15,45-dibenzyl-27-(2-carboxyethyl)-24,42-bis(2-methylpropyl)-18-(2-methylsulfanylethyl)-4,10,13,16,19,22,25,28,34,37,40,43,46,53,56-pentadecaoxo-7,50,59-trithia-1,3,11,14,17,20,23,26,29,35,38,41,44,47,54-pentadecazatetracyclo[34.19.5.13,54.029,33]henhexacontan-39-yl]propanoic acid
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| Structure |
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| Formula |
C81H119N19O22S4
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| Molecular Weight |
1839.222
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C)N
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| InChI |
InChI=1S/C81H119N19O22S4/c1-45(2)33-54-74(115)91-53(21-23-68(108)109)81(122)100-28-14-19-61(100)80(121)96-60-41-126-32-27-66(105)99-43-97(64(103)25-30-124-39-58(94-70(111)47(5)82)72(113)85-38-63(102)88-56(35-49-15-10-8-11-16-49)76(117)90-52(24-29-123-7)71(112)84-37-62(101)87-54)42-98(44-99)65(104)26-31-125-40-59(78(119)86-48(6)69(83)110)95-77(118)57(36-50-17-12-9-13-18-50)93-75(116)55(34-46(3)4)92-73(114)51(89-79(60)120)20-22-67(106)107/h8-13,15-18,45-48,51-61H,14,19-44,82H2,1-7H3,(H2,83,110)(H,84,112)(H,85,113)(H,86,119)(H,87,101)(H,88,102)(H,89,120)(H,90,117)(H,91,115)(H,92,114)(H,93,116)(H,94,111)(H,95,118)(H,96,121)(H,106,107)(H,108,109)/t47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
NRJFUDKXQCGKAJ-RMVXJCQISA-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