General Information of the Compound
| Compound ID |
CP0469495
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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-methyl-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 |
C38H52N10O9S2
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| Molecular Weight |
857.029
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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@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)C(O)=O
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| InChI |
InChI=1S/C38H52N10O9S2/c1-21-31(50)45-27(17-24-11-6-4-7-12-24)34(53)46-28(18-25-13-8-5-9-14-25)35(54)48-30(37(56)57)20-59-58-19-29(36(55)43-21)47-32(51)22(2)42-33(52)26(44-23(3)49)15-10-16-41-38(39)40/h4-9,11-14,21-22,26-30H,10,15-20H2,1-3H3,(H,42,52)(H,43,55)(H,44,49)(H,45,50)(H,46,53)(H,47,51)(H,48,54)(H,56,57)(H4,39,40,41)/t21-,22-,26-,27-,28-,29+,30-/m0/s1
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| InChIKey |
JPSZEGNUEWXSJN-WIAHXXNSSA-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