General Information of the Compound
| Compound ID |
CP0521544
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-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 |
C56H70N10O10S2
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| Molecular Weight |
1107.37
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C56H70N10O10S2/c1-32(2)46(55(75)76)65-53(73)45-31-77-78-56(3,4)47(66-48(68)39(58)26-33-14-7-5-8-15-33)54(74)63-43(27-34-16-9-6-10-17-34)50(70)62-44(29-36-30-59-40-19-12-11-18-38(36)40)52(72)60-41(20-13-25-57)49(69)61-42(51(71)64-45)28-35-21-23-37(67)24-22-35/h5-12,14-19,21-24,30,32,39,41-47,59,67H,13,20,25-29,31,57-58H2,1-4H3,(H,60,72)(H,61,69)(H,62,70)(H,63,74)(H,64,71)(H,65,73)(H,66,68)(H,75,76)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1
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| InChIKey |
GYCUZIHFIHIAHM-UVTBRFMXSA-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