General Information of the Compound
| Compound ID |
CP0499180
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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-benzyl-27-(2-carboxyethyl)-42,45-bis(hydroxymethyl)-24-(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 |
C72H109N19O24S4
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| Molecular Weight |
1753.041
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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](CO)C(=O)N[C@@H](CO)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/C72H109N19O24S4/c1-38(2)26-45-65(108)82-44(14-16-59(101)102)72(115)91-21-9-12-52(91)71(114)87-51-34-119-25-20-57(98)90-36-88(35-89(37-90)56(97)19-24-118-33-50(69(112)77-40(4)60(74)103)86-68(111)48(31-93)84-67(110)47(30-92)83-64(107)42(80-70(51)113)13-15-58(99)100)55(96)18-23-117-32-49(85-61(104)39(3)73)63(106)76-29-54(95)79-46(27-41-10-7-6-8-11-41)66(109)81-43(17-22-116-5)62(105)75-28-53(94)78-45/h6-8,10-11,38-40,42-52,92-93H,9,12-37,73H2,1-5H3,(H2,74,103)(H,75,105)(H,76,106)(H,77,112)(H,78,94)(H,79,95)(H,80,113)(H,81,109)(H,82,108)(H,83,107)(H,84,110)(H,85,104)(H,86,111)(H,87,114)(H,99,100)(H,101,102)/t39-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
QGCWMKKXMBXLMS-OAEMITKSSA-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