General Information of the Compound
| Compound ID |
CP0456830
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| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
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| Structure |
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| Formula |
C74H107N15O9S3
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| Molecular Weight |
1446.967
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC1=O)C(c1ccccc1)c1ccccc1)C(N)=O)c2
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| InChI |
InChI=1S/C74H107N15O9S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-39-62(90)82-60-49-101-47-52-31-24-30-51(43-52)46-100-48-59(65(75)91)87-68(94)57(44-50-28-17-14-18-29-50)85-66(92)55(36-25-40-80-73(76)77)83-69(95)58(45-99)86-67(93)56(37-26-41-81-74(78)79)84-71(97)61-38-27-42-89(61)72(98)64(88-70(60)96)63(53-32-19-15-20-33-53)54-34-21-16-22-35-54/h14-22,24,28-35,43,55-61,63-64,99H,2-13,23,25-27,36-42,44-49H2,1H3,(H2,75,91)(H,82,90)(H,83,95)(H,84,97)(H,85,92)(H,86,93)(H,87,94)(H,88,96)(H4,76,77,80)(H4,78,79,81)/t55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
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| InChIKey |
NPUMRUKCASQQEV-BJOPPMHMSA-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