pl-3994 Report issue

Small molecule Experimental

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Chemistry

Mol. Mass

1875.22

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: CCCCCCC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@H](C(N)=O)NC(=O)[C@@H]2CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
  • InChIKey: HSHVZRILAMZYHY-WXSGKXQHSA-N
    InChI=1S/C82H127N27O20S2/c1-6-9-11-15-25-62(112)98-59-41-130-131-42-60(76(126)104-56(34-47-26-28-49(111)29-27-47)79(129)109-39-57(66(83)116)105-77(127)61(109)24-18-32-93-82(88)89)107-74(124)58(40-110)106-78(128)65(44(4)8-3)108-70(120)52(23-17-31-92-81(86)87)100-73(123)55(36-64(114)115)103-69(119)51(21-10-7-2)99-68(118)50(22-16-30-91-80(84)85)97-63(113)38-94-67(117)45(5)96-71(121)53(33-46-19-13-12-14-20-46)101-72(122)54(102-75(59)125)35-48-37-90-43-95-48/h12-14,19-20,26-29,37,43-45,50-61,65,110-111H,6-11,15-18,21-25,30-36,38-42H2,1-5H3,(H2,83,116)(H,90,95)(H,94,117)(H,96,121)(H,97,113)(H,98,112)(H,99,118)(H,100,123)(H,101,122)(H,102,125)(H,103,119)(H,104,126)(H,105,127)(H,106,128)(H,107,124)(H,108,120)(H,114,115)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t44-,45+,50-,51+,52-,53-,54-,55-,56-,57+,58-,59+,60-,61-,65-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297320   ChEMBL
pl-3994

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