General Information of the Compound
| Compound ID |
CP0482720
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| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-5-acetamido-8,26-dibenzyl-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-heptazatetracyclo[31.7.1.010,14.037,41]hentetraconta-1(40),33,35,37(41),38-pentaene-29-carboxamide
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| Structure |
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| Formula |
C58H77N15O9S3
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| Molecular Weight |
1224.551
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| Canonical SMILES |
CC(=O)N[C@H]1CSCc2cccc3cccc(CSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC1=O)C(N)=O)c23
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| InChI |
InChI=1S/C58H77N15O9S3/c1-34(74)66-46-33-85-31-39-20-9-18-37-17-8-19-38(48(37)39)30-84-32-45(49(59)75)72-52(78)42(27-35-13-4-2-5-14-35)69-50(76)40(21-10-24-64-57(60)61)67-53(79)44(29-83)71-51(77)41(22-11-25-65-58(62)63)68-55(81)47-23-12-26-73(47)56(82)43(70-54(46)80)28-36-15-6-3-7-16-36/h2-9,13-20,40-47,83H,10-12,21-33H2,1H3,(H2,59,75)(H,66,74)(H,67,79)(H,68,81)(H,69,76)(H,70,80)(H,71,77)(H,72,78)(H4,60,61,64)(H4,62,63,65)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
KQCYFQPXKOVAKU-YFWBWJTRSA-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