General Information of the Compound
| Compound ID |
CP0537274
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17,17-tetramethyl-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 |
C45H67N13O9S2
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| Molecular Weight |
998.247
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(O)=O)C(C)(C)SSC1(C)C
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| InChI |
InChI=1S/C45H67N13O9S2/c1-25(52-36(61)29(53-26(2)59)19-13-21-50-42(46)47)35(60)57-33-40(65)54-30(20-14-22-51-43(48)49)37(62)55-31(23-27-15-9-7-10-16-27)38(63)56-32(24-28-17-11-8-12-18-28)39(64)58-34(41(66)67)45(5,6)69-68-44(33,3)4/h7-12,15-18,25,29-34H,13-14,19-24H2,1-6H3,(H,52,61)(H,53,59)(H,54,65)(H,55,62)(H,56,63)(H,57,60)(H,58,64)(H,66,67)(H4,46,47,50)(H4,48,49,51)/t25-,29-,30-,31-,32-,33-,34+/m0/s1
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| InChIKey |
ATXNLGFSJLEYPD-LRMIZQCZSA-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