General Information of the Compound
| Compound ID |
CP0402829
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-7-(1H-imidazol-5-ylmethyl)-3,3-dimethyl-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 |
C40H61N15O9S2
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| Molecular Weight |
960.158
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C40H61N15O9S2/c1-21(49-32(58)25(50-22(2)56)12-8-14-46-38(41)42)31(57)54-29-19-65-66-40(3,4)30(37(63)64)55-35(61)28(17-24-18-45-20-48-24)53-34(60)27(16-23-10-6-5-7-11-23)52-33(59)26(51-36(29)62)13-9-15-47-39(43)44/h5-7,10-11,18,20-21,25-30H,8-9,12-17,19H2,1-4H3,(H,45,48)(H,49,58)(H,50,56)(H,51,62)(H,52,59)(H,53,60)(H,54,57)(H,55,61)(H,63,64)(H4,41,42,46)(H4,43,44,47)/t21-,25-,26-,27-,28-,29+,30+/m0/s1
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| InChIKey |
YDVQMUVDNHBIMG-XPOKGGDFSA-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