General Information of the Compound
| Compound ID |
CP0402832
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-7-(1H-imidazol-5-ylmethyl)-3,3-dimethyl-10-(naphthalen-2-ylmethyl)-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 |
C44H63N15O9S2
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| Molecular Weight |
1010.218
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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](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C44H63N15O9S2/c1-23(53-36(62)29(54-24(2)60)11-7-15-50-42(45)46)35(61)58-33-21-69-70-44(3,4)34(41(67)68)59-39(65)32(19-28-20-49-22-52-28)57-38(64)31(18-25-13-14-26-9-5-6-10-27(26)17-25)56-37(63)30(55-40(33)66)12-8-16-51-43(47)48/h5-6,9-10,13-14,17,20,22-23,29-34H,7-8,11-12,15-16,18-19,21H2,1-4H3,(H,49,52)(H,53,62)(H,54,60)(H,55,66)(H,56,63)(H,57,64)(H,58,61)(H,59,65)(H,67,68)(H4,45,46,50)(H4,47,48,51)/t23-,29-,30-,31-,32-,33+,34+/m0/s1
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| InChIKey |
NNMRHUJKYQIREP-MYHBJLNCSA-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