General Information of the Compound
| Compound ID |
CP0555954
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C41H60N14O9
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| Molecular Weight |
893.02
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
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| InChI |
InChI=1S/C41H60N14O9/c1-4-22(2)33(54-34(57)23(3)50-35(58)28(42)16-25-18-45-20-48-25)38(61)52-30(15-24-9-11-27(56)12-10-24)39(62)55-14-6-8-32(55)37(60)51-29(7-5-13-47-41(43)44)36(59)53-31(40(63)64)17-26-19-46-21-49-26/h9-12,18-23,28-33,56H,4-8,13-17,42H2,1-3H3,(H,45,48)(H,46,49)(H,50,58)(H,51,60)(H,52,61)(H,53,59)(H,54,57)(H,63,64)(H4,43,44,47)/t22-,23-,28-,29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
XAEMVBIKWOMFAH-JIQJDAEYSA-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