General Information of the Compound
| Compound ID |
CP0169597
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
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| Structure |
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| Formula |
C43H68N14O10
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| Molecular Weight |
941.105
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| Canonical SMILES |
CNCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C43H68N14O10/c1-24(2)35(56-37(61)29(52-34(59)22-47-4)10-7-17-49-43(45)46)40(64)54-31(19-26-12-14-28(58)15-13-26)38(62)53-30(9-5-6-16-44)36(60)55-32(20-27-21-48-23-50-27)41(65)57-18-8-11-33(57)39(63)51-25(3)42(66)67/h12-15,21,23-25,29-33,35,47,58H,5-11,16-20,22,44H2,1-4H3,(H,48,50)(H,51,63)(H,52,59)(H,53,62)(H,54,64)(H,55,60)(H,56,61)(H,66,67)(H4,45,46,49)/t25-,29-,30-,31-,32-,33-,35-/m0/s1
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| InChIKey |
QDAXGBOWJLPIHQ-JKXTZXEVSA-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