General Information of the Compound
| Compound ID |
CP0540666
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| Compound Name |
(2S)-2,6-bis[3-[2-[2-[2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
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| Structure |
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| Formula |
C52H97N13O19
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| Molecular Weight |
1208.42
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
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| InChI |
InChI=1S/C52H97N13O19/c1-33(2)27-37(53)49(75)59-29-44(70)61-35(5)47(73)64-40(31-66)51(77)57-13-17-81-21-25-83-23-19-79-15-10-42(68)56-12-8-7-9-39(46(55)72)63-43(69)11-16-80-20-24-84-26-22-82-18-14-58-52(78)41(32-67)65-48(74)36(6)62-45(71)30-60-50(76)38(54)28-34(3)4/h33-41,66-67H,7-32,53-54H2,1-6H3,(H2,55,72)(H,56,68)(H,57,77)(H,58,78)(H,59,75)(H,60,76)(H,61,70)(H,62,71)(H,63,69)(H,64,73)(H,65,74)/t35-,36-,37-,38-,39+,40-,41-/m1/s1
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| InChIKey |
BWJUAGKOFNFQEW-IITRHLAUSA-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