General Information of the Compound
| Compound ID |
CP0946118
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| Compound Name |
(4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-19-((S)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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| Formula |
C55H69N11O9S2
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| Molecular Weight |
1092.359
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C55H69N11O9S2/c1-32(2)47(48(58)68)66-55(75)46-31-77-76-30-45(64-49(69)39(57)25-33-13-5-3-6-14-33)54(74)62-42(26-34-15-7-4-8-16-34)51(71)63-44(28-36-29-59-40-18-10-9-17-38(36)40)53(73)60-41(19-11-12-24-56)50(70)61-43(52(72)65-46)27-35-20-22-37(67)23-21-35/h3-10,13-18,20-23,29,32,39,41-47,59,67H,11-12,19,24-28,30-31,56-57H2,1-2H3,(H2,58,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,69)(H,65,72)(H,66,75)/t39-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
QCSRTWFHOAHPPR-MGQPXDLZSA-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