General Information of the Compound
| Compound ID |
CP0508712
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| Compound Name |
(2S)-2-[[(5S,8R,13R,16S,19S)-19-(4-aminobutyl)-8-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-benzyl-16-[(4-hydroxyphenyl)methyl]-1,1,4,7,15,18-hexaoxo-2-[(4-phenylphenyl)methyl]-1lambda6,10,11-trithia-2,3,6,14,17,20-hexazacycloicosane-13-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C52H66N10O13S3
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| Molecular Weight |
1135.358
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc(cc2)-c2ccccc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C52H66N10O13S3/c1-31(2)45(52(72)73)59-50(70)43-30-77-76-29-42(57-46(66)38(54)27-44(64)65)49(69)56-41(25-32-11-5-3-6-12-32)51(71)60-62(28-34-16-20-36(21-17-34)35-13-7-4-8-14-35)78(74,75)61-39(15-9-10-24-53)47(67)55-40(48(68)58-43)26-33-18-22-37(63)23-19-33/h3-8,11-14,16-23,31,38-43,45,61,63H,9-10,15,24-30,53-54H2,1-2H3,(H,55,67)(H,56,69)(H,57,66)(H,58,68)(H,59,70)(H,60,71)(H,64,65)(H,72,73)/t38-,39-,40-,41-,42-,43-,45-/m0/s1
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| InChIKey |
TXZOTGRAIFZJDZ-YUURZWDMSA-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