General Information of the Compound
| Compound ID |
CP0212909
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| Compound Name |
(S)-3-{(S)-2-[(R)-2-Acetylamino-3-(1H-indol-3-yl)-propionylamino]-5-amino-pentanoylamino}-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
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| Structure |
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| Formula |
C45H61N9O10
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| Molecular Weight |
888.036
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| Canonical SMILES |
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C45H61N9O10/c1-6-24(3)38(43(61)52-36(45(63)64)20-28-23-48-32-16-11-9-14-30(28)32)54-44(62)39(25(4)7-2)53-42(60)35(21-37(56)57)51-40(58)33(17-12-18-46)50-41(59)34(49-26(5)55)19-27-22-47-31-15-10-8-13-29(27)31/h8-11,13-16,22-25,33-36,38-39,47-48H,6-7,12,17-21,46H2,1-5H3,(H,49,55)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t24-,25-,33+,34-,35+,36+,38+,39+/m1/s1
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| InChIKey |
ZMZJOZFSFHZWRN-FEBBOSPPSA-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