General Information of the Compound
| Compound ID |
CP0386371
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| Compound Name |
(2S)-2-[[(5S,8R,13R,16S,19S)-19-(4-aminobutyl)-8-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2,5-dibenzyl-16-[(4-hydroxyphenyl)methyl]-1,1,4,7,15,18-hexaoxo-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 |
C46H62N10O13S3
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| Molecular Weight |
1059.26
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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(Cc2ccccc2)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/C46H62N10O13S3/c1-27(2)39(46(66)67)53-44(64)37-26-71-70-25-36(51-40(60)32(48)23-38(58)59)43(63)50-35(21-28-11-5-3-6-12-28)45(65)54-56(24-30-13-7-4-8-14-30)72(68,69)55-33(15-9-10-20-47)41(61)49-34(42(62)52-37)22-29-16-18-31(57)19-17-29/h3-8,11-14,16-19,27,32-37,39,55,57H,9-10,15,20-26,47-48H2,1-2H3,(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,53,64)(H,54,65)(H,58,59)(H,66,67)/t32-,33-,34-,35-,36-,37-,39-/m0/s1
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| InChIKey |
SLARQSWPPHZLLS-GSXUIKSISA-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