General Information of the Compound
| Compound ID |
CP0094499
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| Compound Name |
(4R,7S,10S,13R,16S,19R)-19-amino-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-7,16-dibenzyl-10-(4-((isopropylamino)methyl)benzyl)-13-(N-methyl-2-naphthamido)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C55H66N10O9S2
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| Molecular Weight |
1075.328
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| Canonical SMILES |
CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)N(C)C(=O)c2ccc3ccccc3c2)cc1
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| InChI |
InChI=1S/C55H66N10O9S2/c1-32(2)58-29-37-21-19-36(20-22-37)27-43-50(69)60-42(25-34-13-7-5-8-14-34)51(70)62-45(53(72)63-46(33(3)66)47(57)67)31-76-75-30-41(56)49(68)59-44(26-35-15-9-6-10-16-35)52(71)64-48(54(73)61-43)65(4)55(74)40-24-23-38-17-11-12-18-39(38)28-40/h5-24,28,32-33,41-46,48,58,66H,25-27,29-31,56H2,1-4H3,(H2,57,67)(H,59,68)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,71)/t33-,41+,42+,43+,44+,45+,46+,48-/m1/s1
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| InChIKey |
VABWJEMMIDGNDC-OFMOJSQQSA-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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