General Information of the Compound
| Compound ID |
CP0578392
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| Compound Name |
(2S)-3-hydroxy-2-[[(5R,8S,11S,14S,17S,20R)-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-20-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]propanoic acid
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| Structure |
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| Formula |
C45H65N9O12S2
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| Molecular Weight |
988.2
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C45H65N9O12S2/c1-24(2)15-31-39(59)50-33(17-26-10-12-29(57)13-11-26)41(61)48-32(16-25(3)4)40(60)51-34(18-55)42(62)54-37(44(64)52-35(19-56)45(65)66)23-68-21-28-8-5-7-27(47-28)20-67-22-36(43(63)49-31)53-38(58)30-9-6-14-46-30/h5,7-8,10-13,24-25,30-37,46,55-57H,6,9,14-23H2,1-4H3,(H,48,61)(H,49,63)(H,50,59)(H,51,60)(H,52,64)(H,53,58)(H,54,62)(H,65,66)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
GLPRMNLJUJBDMJ-MDKUUQCZSA-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