General Information of the Compound
| Compound ID |
CP0524338
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| Compound Name |
(2S,3S,4S,5S)-N-[(2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
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| Structure |
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| Formula |
C45H56N6O15
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| Molecular Weight |
920.97
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| Canonical SMILES |
OC[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)C(=O)NC1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
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| InChI |
InChI=1S/C45H56N6O15/c52-21-32(54)40(66-45-39(60)36(57)35(56)33(22-53)65-45)37(58)38(59)44(64)51-31-18-34(55)49-30(17-25-19-46-28-14-8-7-13-27(25)28)43(63)50-29(16-24-11-5-2-6-12-24)42(62)48-26(20-47-41(31)61)15-23-9-3-1-4-10-23/h1-14,19,26,29-33,35-40,45-46,52-54,56-60H,15-18,20-22H2,(H,47,61)(H,48,62)(H,49,55)(H,50,63)(H,51,64)/t26-,29+,30+,31?,32+,33-,35+,36+,37+,38+,39-,40+,45+/m1/s1
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| InChIKey |
KBRMLVNUUIMOQW-PFBPGSCZSA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound