General Information of the Compound
| Compound ID |
CP0882712
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| Compound Name |
5-((2S,5S,8S,11S,14S)-8,11-bis((1H-indol-3-yl)methyl)-14,16-diamino-2-((R)-1-amino-3-mercapto-1-oxopropan-2-ylcarbamoyl)-5-(4-aminobutyl)-4,7,10,13,16-pentaoxo-3,6,9,12-tetraazahexadecyl)-2-hydroxybenzenesulfonic acid
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| Formula |
C44H55N11O11S2
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| Molecular Weight |
978.124
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C44H55N11O11S2/c45-14-6-5-11-31(41(60)53-32(42(61)55-35(22-67)39(48)58)15-23-12-13-36(56)37(16-23)68(64,65)66)51-43(62)34(18-25-21-50-30-10-4-2-8-27(25)30)54-44(63)33(52-40(59)28(46)19-38(47)57)17-24-20-49-29-9-3-1-7-26(24)29/h1-4,7-10,12-13,16,20-21,28,31-35,49-50,56,67H,5-6,11,14-15,17-19,22,45-46H2,(H2,47,57)(H2,48,58)(H,51,62)(H,52,59)(H,53,60)(H,54,63)(H,55,61)(H,64,65,66)/t28-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
NCBMGAJLEFPYNK-DATVRVMLSA-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