General Information of the Compound
| Compound ID |
CP0437120
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| Compound Name |
(4R,7S,10S,13S,16R)-7,10-dibenzyl-16-[[(2S)-2-[(1-carbamimidoylpiperidine-4-carbonyl)amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
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| Structure |
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| Formula |
C40H56N12O8S2
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| Molecular Weight |
897.098
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| Canonical SMILES |
C[C@H](NC(=O)C1CCN(CC1)C(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C40H56N12O8S2/c1-23(46-33(54)26-14-17-52(18-15-26)40(43)44)32(53)50-30-21-61-62-22-31(38(59)60)51-36(57)29(20-25-11-6-3-7-12-25)49-35(56)28(19-24-9-4-2-5-10-24)48-34(55)27(47-37(30)58)13-8-16-45-39(41)42/h2-7,9-12,23,26-31H,8,13-22H2,1H3,(H3,43,44)(H,46,54)(H,47,58)(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H,59,60)(H4,41,42,45)/t23-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
LAGQZYWTEZAJHH-PUIZYEDGSA-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