General Information of the Compound
| Compound ID |
CP0225587
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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]-13-(1H-indol-3-ylmethyl)-17-methyl-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 |
C50H66N10O10S2
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| Molecular Weight |
1031.272
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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)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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/C50H66N10O10S2/c1-28(2)42(50(69)70)59-47(66)39-26-71-72-27-40(58-43(62)29(3)52)49(68)60(4)41(23-30-12-6-5-7-13-30)48(67)56-38(24-32-25-53-35-15-9-8-14-34(32)35)46(65)54-36(16-10-11-21-51)44(63)55-37(45(64)57-39)22-31-17-19-33(61)20-18-31/h5-9,12-15,17-20,25,28-29,36-42,53,61H,10-11,16,21-24,26-27,51-52H2,1-4H3,(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,62)(H,59,66)(H,69,70)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
RWXXRXXISUOENX-MUVJKTISSA-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