General Information of the Compound
| Compound ID |
CP0540243
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[(4-thiophen-3-ylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C51H65N9O10S3
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| Molecular Weight |
1060.335
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccsc2)C(=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/C51H65N9O10S3/c1-29(2)43(51(69)70)60-50(68)42-28-73-72-27-41(58-44(62)30(3)53)49(67)57-38(23-31-9-5-4-6-10-31)47(65)56-39(24-32-12-16-34(17-13-32)35-20-22-71-26-35)46(64)54-37(11-7-8-21-52)45(63)55-40(48(66)59-42)25-33-14-18-36(61)19-15-33/h4-6,9-10,12-20,22,26,29-30,37-43,61H,7-8,11,21,23-25,27-28,52-53H2,1-3H3,(H,54,64)(H,55,63)(H,56,65)(H,57,67)(H,58,62)(H,59,66)(H,60,68)(H,69,70)/t30-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
LZDBZKCEEFPPIS-OBNAOPLASA-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