General Information of the Compound
| Compound ID |
CP0069964
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| Compound Name |
(4R,7S,10S,13R,16S,19R)-19-((R)-2-amino-3-(4-hydroxyphenyl)propanamido)-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 |
C64H75N11O11S2
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| Molecular Weight |
1238.504
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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](CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@H](N)Cc2ccc(O)cc2)N(C)C(=O)c2ccc3ccccc3c2)cc1
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| InChI |
InChI=1S/C64H75N11O11S2/c1-37(2)67-34-43-21-19-42(20-22-43)32-50-58(80)68-49(30-39-13-7-5-8-14-39)59(81)72-53(62(84)73-54(38(3)76)55(66)78)36-88-87-35-52(71-57(79)48(65)29-41-23-27-47(77)28-24-41)61(83)69-51(31-40-15-9-6-10-16-40)60(82)74-56(63(85)70-50)75(4)64(86)46-26-25-44-17-11-12-18-45(44)33-46/h5-28,33,37-38,48-54,56,67,76-77H,29-32,34-36,65H2,1-4H3,(H2,66,78)(H,68,80)(H,69,83)(H,70,85)(H,71,79)(H,72,81)(H,73,84)(H,74,82)/t38-,48-,49+,50+,51+,52+,53+,54+,56-/m1/s1
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| InChIKey |
ZFWXTIRTVJJPDT-QOCTXULSSA-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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