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Chemistry

Mol. Mass

1098.3

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: COc1ccc(C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCN=C(N)N)cc1
  • InChIKey: IDXCXSCCZNCXCL-XMADEQCMSA-N
    InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2105864   ChEMBL
labradimil

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