General Information of the Compound
| Compound ID |
CP0450586
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| Compound Name |
(5R,8S,11S,14R,17S,20R)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-20-(3,3,3-triphenylpropanoylamino)-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 |
C59H73N13O7S3
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| Molecular Weight |
1172.518
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC1=O)C(N)=O)c2)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C59H73N13O7S3/c60-51(74)48-36-81-34-39-18-13-19-40(30-39)35-82-37-49(67-50(73)32-59(41-20-7-2-8-21-41,42-22-9-3-10-23-42)43-24-11-4-12-25-43)56(79)69-45(27-15-29-66-58(63)64)53(76)71-47(33-80)55(78)68-44(26-14-28-65-57(61)62)52(75)70-46(54(77)72-48)31-38-16-5-1-6-17-38/h1-13,16-25,30,44-49,80H,14-15,26-29,31-37H2,(H2,60,74)(H,67,73)(H,68,78)(H,69,79)(H,70,75)(H,71,76)(H,72,77)(H4,61,62,65)(H4,63,64,66)/t44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
OSMLKSUJBBOFBE-RRXWZPBSSA-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