General Information of the Compound
| Compound ID |
CP0201451
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-22-((1H-indol-3-yl)methyl)-34-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis((R)-1-hydroxyethyl)-7-(hydroxymethyl)-19-(4-((isopropylamino)methyl)benzyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-4-carboxylic acid
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| Structure |
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| Formula |
C83H105N15O17S2
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| Molecular Weight |
1648.975
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| Canonical SMILES |
CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
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| InChI |
InChI=1S/C83H105N15O17S2/c1-47(2)86-42-55-29-27-54(28-30-55)40-64-77(108)97-70(48(3)100)81(112)93-65(39-52-22-12-7-13-23-52)78(109)98-71(49(4)101)82(113)94-67(44-99)79(110)96-69(83(114)115)46-117-116-45-68(95-72(103)59(85)36-53-31-33-57(102)34-32-53)80(111)88-61(26-16-17-35-84)73(104)89-62(37-50-18-8-5-9-19-50)74(105)90-63(38-51-20-10-6-11-21-51)75(106)92-66(76(107)91-64)41-56-43-87-60-25-15-14-24-58(56)60/h5-15,18-25,27-34,43,47-49,59,61-71,86-87,99-102H,16-17,26,35-42,44-46,84-85H2,1-4H3,(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,113)(H,95,103)(H,96,110)(H,97,108)(H,98,109)(H,114,115)/t48-,49-,59+,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71+/m1/s1
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| InChIKey |
UKGIKHPFMXOGRF-RABWJYHCSA-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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