General Information of the Compound
| Compound ID |
CP0506647
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7-benzyl-10-[(4-chlorophenyl)methyl]-13-[3-(diaminomethylideneamino)propyl]-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 |
C43H62ClN13O9S2
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| Molecular Weight |
1004.638
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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](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C43H62ClN13O9S2/c1-23(51-35(60)28(52-24(2)58)12-8-18-49-41(45)46)34(59)56-32-22-67-68-43(3,4)33(40(65)66)57-38(63)31(20-25-10-6-5-7-11-25)55-37(62)30(21-26-14-16-27(44)17-15-26)54-36(61)29(53-39(32)64)13-9-19-50-42(47)48/h5-7,10-11,14-17,23,28-33H,8-9,12-13,18-22H2,1-4H3,(H,51,60)(H,52,58)(H,53,64)(H,54,61)(H,55,62)(H,56,59)(H,57,63)(H,65,66)(H4,45,46,49)(H4,47,48,50)/t23-,28-,29-,30-,31-,32+,33+/m0/s1
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| InChIKey |
FSBQYKANQCKZKY-QFNGMZDJSA-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