General Information of the Compound
| Compound ID |
CP0460308
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| Compound Name |
(5R,8S,11S,14R,17S,20R)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-N-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethyl]-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
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| Structure |
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| Formula |
C75H112N14O10S3
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| Molecular Weight |
1466.01
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(=O)CC(c3ccccc3)c3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1)c2
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| InChI |
InChI=1S/C75H112N14O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-37-66(90)80-40-42-98-44-45-99-43-41-81-68(92)64-52-101-50-55-29-24-30-56(46-55)51-102-53-65(84-67(91)48-59(57-31-19-15-20-32-57)58-33-21-16-22-34-58)73(97)86-61(36-26-39-83-75(78)79)70(94)88-63(49-100)72(96)85-60(35-25-38-82-74(76)77)69(93)87-62(71(95)89-64)47-54-27-17-14-18-28-54/h14-22,24,27-34,46,59-65,100H,2-13,23,25-26,35-45,47-53H2,1H3,(H,80,90)(H,81,92)(H,84,91)(H,85,96)(H,86,97)(H,87,93)(H,88,94)(H,89,95)(H4,76,77,82)(H4,78,79,83)/t60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
PBBAATPHBVGGCF-OUVSMADYSA-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