General Information of the Compound
| Compound ID |
CP0415621
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| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-5-acetamido-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-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 |
C66H92N16O11S3
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| Molecular Weight |
1381.764
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| Canonical SMILES |
CC(=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(=O)NCCOCCOCCN)c2
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| InChI |
InChI=1S/C66H92N16O11S3/c1-42(83)75-53-41-96-39-45-18-11-17-44(35-45)38-95-40-52(57(84)72-29-32-93-34-33-92-31-26-67)80-60(87)50(36-43-15-5-2-6-16-43)78-58(85)48(23-12-27-73-65(68)69)76-61(88)51(37-94)79-59(86)49(24-13-28-74-66(70)71)77-63(90)54-25-14-30-82(54)64(91)56(81-62(53)89)55(46-19-7-3-8-20-46)47-21-9-4-10-22-47/h2-11,15-22,35,48-56,94H,12-14,23-34,36-41,67H2,1H3,(H,72,84)(H,75,83)(H,76,88)(H,77,90)(H,78,85)(H,79,86)(H,80,87)(H,81,89)(H4,68,69,73)(H4,70,71,74)/t48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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| InChIKey |
QMRWMKALHNRBKN-SOIVYTASSA-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