General Information of the Compound
| Compound ID |
CP0456169
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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-heptazatricyclo[31.4.0.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
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| Structure |
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| Formula |
C54H75N15O9S3
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| Molecular Weight |
1174.491
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| Canonical SMILES |
CC(=O)N[C@H]1CSCc2ccccc2CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C54H75N15O9S3/c1-32(70)62-43-31-81-29-36-18-9-8-17-35(36)28-80-30-42(45(55)71)68-48(74)39(25-33-13-4-2-5-14-33)65-46(72)37(19-10-22-60-53(56)57)63-49(75)41(27-79)67-47(73)38(20-11-23-61-54(58)59)64-51(77)44-21-12-24-69(44)52(78)40(66-50(43)76)26-34-15-6-3-7-16-34/h2-9,13-18,37-44,79H,10-12,19-31H2,1H3,(H2,55,71)(H,62,70)(H,63,75)(H,64,77)(H,65,72)(H,66,76)(H,67,73)(H,68,74)(H4,56,57,60)(H4,58,59,61)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
RESWTJVPVYOHOP-YTAGXALCSA-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