General Information of the Compound
| Compound ID |
CP0569975
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-[(4-iodophenyl)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 |
C47H62IN9O10S2
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| Molecular Weight |
1104.104
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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(I)cc2)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/C47H62IN9O10S2/c1-26(2)39(47(66)67)57-46(65)38-25-69-68-24-37(55-40(59)27(3)50)45(64)54-34(21-28-9-5-4-6-10-28)43(62)53-35(22-29-12-16-31(48)17-13-29)42(61)51-33(11-7-8-20-49)41(60)52-36(44(63)56-38)23-30-14-18-32(58)19-15-30/h4-6,9-10,12-19,26-27,33-39,58H,7-8,11,20-25,49-50H2,1-3H3,(H,51,61)(H,52,60)(H,53,62)(H,54,64)(H,55,59)(H,56,63)(H,57,65)(H,66,67)/t27-,33-,34-,35+,36-,37-,38-,39-/m0/s1
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| InChIKey |
DYSIDVGQAIMCML-ZUZLJCQBSA-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