General Information of the Compound
| Compound ID |
CP0850919
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| Compound Name |
N,N-Dimethylglycyl-L-seryl-[S-[(acetylamino)methyl]]-L-cysteinyl-glycyl-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C65H95N19O16S2
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| Molecular Weight |
1462.726
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C65H95N19O16S2/c1-34(2)22-46(62(97)78-44(56(67)91)20-21-101-9)80-63(98)48(24-41-26-68-32-72-41)76-53(89)28-71-65(100)55(35(3)4)83-57(92)36(5)74-61(96)47(23-39-25-69-43-13-11-10-12-42(39)43)81-60(95)45(18-19-51(66)87)79-58(93)38-14-16-40(17-15-38)75-52(88)27-70-59(94)50(31-102-33-73-37(6)86)82-64(99)49(30-85)77-54(90)29-84(7)8/h10-17,25-26,32,34-36,44-50,55,69,85H,18-24,27-31,33H2,1-9H3,(H2,66,87)(H2,67,91)(H,68,72)(H,70,94)(H,71,100)(H,73,86)(H,74,96)(H,75,88)(H,76,89)(H,77,90)(H,78,97)(H,79,93)(H,80,98)(H,81,95)(H,82,99)(H,83,92)/t36-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
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| InChIKey |
ILNVFVJCDMGLOD-OCEYFDEZSA-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