General Information of the Compound
| Compound ID |
CP0871324
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| Compound Name |
(S)-6-amino-2-((S)-2-((S)-2-((S)-2-((2S,3R)-2-amino-3-hydroxybutanamido)-3-methylbutanamido)-3-phenylpropanamido)-3-(1H-indol-3-yl)propanamido)-N-((S)-1-((R)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-3-mercapto-1-oxopropan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)hexanamide
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| Formula |
C52H73N11O10S
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| Molecular Weight |
1044.29
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C52H73N11O10S/c1-28(2)43(45(55)66)62-50(71)41(27-74)61-48(69)38(24-32-18-20-34(65)21-19-32)58-46(67)37(17-11-12-22-53)57-49(70)40(25-33-26-56-36-16-10-9-15-35(33)36)59-47(68)39(23-31-13-7-6-8-14-31)60-52(73)44(29(3)4)63-51(72)42(54)30(5)64/h6-10,13-16,18-21,26,28-30,37-44,56,64-65,74H,11-12,17,22-25,27,53-54H2,1-5H3,(H2,55,66)(H,57,70)(H,58,67)(H,59,68)(H,60,73)(H,61,69)(H,62,71)(H,63,72)/t30-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
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| InChIKey |
XIUZNUDCFITGHW-PCMWHEESSA-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