General Information of the Compound
| Compound ID |
CP0513226
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| Compound Name |
N-[(8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(28),24,26-trien-20-yl]-3,3-diphenylpropanamide
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| Structure |
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| Formula |
C52H68N12O6S3
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| Molecular Weight |
1053.395
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CSCc2cccc(CSCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC1=O)c2)NC(=O)CC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C52H68N12O6S3/c53-51(54)58-23-11-21-40-47(67)63-42(28-34-13-4-1-5-14-34)46(66)57-25-26-72-31-35-15-10-16-36(27-35)32-73-33-44(60-45(65)29-39(37-17-6-2-7-18-37)38-19-8-3-9-20-38)50(70)62-41(22-12-24-59-52(55)56)48(68)64-43(30-71)49(69)61-40/h1-10,13-20,27,39-44,71H,11-12,21-26,28-33H2,(H,57,66)(H,60,65)(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H4,53,54,58)(H4,55,56,59)/t40-,41-,42-,43-,44+/m0/s1
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| InChIKey |
UDJQXCHEJWFOLC-JQJTXJFLSA-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