General Information of the Compound
| Compound ID |
CP0407732
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25R)-25-acetamido-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
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| Structure |
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| Formula |
C48H63N13O10S2
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| Molecular Weight |
1046.247
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O)NC(C)=O
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| InChI |
InChI=1S/C48H63N13O10S2/c1-27-41(65)57-33(21-29-13-6-3-7-14-29)46(70)61-37(40(50)64)25-72-73-26-38(55-28(2)62)47(71)56-32(19-12-20-53-48(51)52)42(66)58-34(22-30-15-8-4-9-16-30)44(68)59-35(23-31-17-10-5-11-18-31)45(69)60-36(24-39(49)63)43(67)54-27/h3-11,13-18,27,32-38H,12,19-26H2,1-2H3,(H2,49,63)(H2,50,64)(H,54,67)(H,55,62)(H,56,71)(H,57,65)(H,58,66)(H,59,68)(H,60,69)(H,61,70)(H4,51,52,53)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
MIMLYWUEMIZKII-KMZPNFOHSA-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