General Information of the Compound
| Compound ID |
CP0514465
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C55H73N11O13S2
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| Molecular Weight |
1160.387
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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](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]1CCCN1)C(O)=O
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| InChI |
InChI=1S/C55H73N11O13S2/c1-30(2)46(55(78)79)66-54(77)44(29-81)65-50(73)40(24-32-17-19-34(67)20-18-32)60-48(71)38(15-8-9-21-56)59-51(74)41(25-33-27-58-36-14-7-6-13-35(33)36)62-49(72)39(23-31-11-4-3-5-12-31)61-53(76)43(28-80)64-52(75)42(26-45(68)69)63-47(70)37-16-10-22-57-37/h3-7,11-14,17-20,27,30,37-44,46,57-58,67,80-81H,8-10,15-16,21-26,28-29,56H2,1-2H3,(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,70)(H,64,75)(H,65,73)(H,66,77)(H,68,69)(H,78,79)/t37-,38+,39+,40+,41+,42+,43+,44+,46+/m1/s1
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| InChIKey |
GELBKARJLIESDV-SAXPOUFWSA-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