General Information of the Compound
| Compound ID |
CP0882706
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| Compound Name |
(4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((2S,3R)-2-amino-3-hydroxybutanamido)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-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 |
C50H67N11O10S2
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| Molecular Weight |
1046.287
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)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/C50H67N11O10S2/c1-27(2)42(43(53)64)61-49(70)40-26-73-72-25-39(60-50(71)41(52)28(3)62)48(69)57-36(21-29-11-5-4-6-12-29)45(66)58-38(23-31-24-54-34-14-8-7-13-33(31)34)47(68)55-35(15-9-10-20-51)44(65)56-37(46(67)59-40)22-30-16-18-32(63)19-17-30/h4-8,11-14,16-19,24,27-28,35-42,54,62-63H,9-10,15,20-23,25-26,51-52H2,1-3H3,(H2,53,64)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,60,71)(H,61,70)/t28-,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1
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| InChIKey |
ZHRDPFDNNVFQLX-AMVSKTNXSA-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