General Information of the Compound
| Compound ID |
CP0954574
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| Compound Name |
(5R,8S,11S,14S,17S,20R)-5-[(2-aminoacetyl)amino]-14-(2-carboxyethyl)-11-(3-guanidinopropyl)-8-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-20-carboxylic acid
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| Structure |
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| Formula |
C41H56N12O11S2
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| Molecular Weight |
957.106
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C41H56N12O11S2/c1-21(54)34-39(62)50-27(10-5-13-45-41(43)44)35(58)49-28(11-12-33(56)57)36(59)51-29(14-22-16-46-26-9-3-2-8-25(22)26)37(60)52-31(40(63)64)20-66-18-24-7-4-6-23(47-24)17-65-19-30(38(61)53-34)48-32(55)15-42/h2-4,6-9,16,21,27-31,34,46,54H,5,10-15,17-20,42H2,1H3,(H,48,55)(H,49,58)(H,50,62)(H,51,59)(H,52,60)(H,53,61)(H,56,57)(H,63,64)(H4,43,44,45)/t21-,27+,28+,29+,30+,31+,34+/m1/s1
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| InChIKey |
QNGWULRGLYHNTE-INDSUJOGSA-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