General Information of the Compound
| Compound ID |
CP0480668
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| Compound Name |
N-(2-amino-2-oxoethyl)-6-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[2-(hexadecylamino)-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C85H131N21O15S
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| Molecular Weight |
1719.182
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| Canonical SMILES |
CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C85H131N21O15S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-42-92-71(112)53-105(52-68(86)109)73(114)41-26-19-28-43-93-77(115)65(47-58-32-20-16-21-33-58)100-79(117)64(40-30-45-95-85(89)90)99-81(119)67(55-122)102-78(116)63(39-29-44-94-84(87)88)98-69(110)49-62-38-31-46-106(62)83(121)76(74(59-34-22-17-23-35-59)60-36-24-18-25-37-60)104-80(118)66(48-61-50-91-56-97-61)101-82(120)75(57(2)108)103-70(111)51-96-72(113)54-107/h16-18,20-25,32-37,50,56-57,62-67,74-76,107-108,122H,3-15,19,26-31,38-49,51-55H2,1-2H3,(H2,86,109)(H,91,97)(H,92,112)(H,93,115)(H,96,113)(H,98,110)(H,99,119)(H,100,117)(H,101,120)(H,102,116)(H,103,111)(H,104,118)(H4,87,88,94)(H4,89,90,95)/t57-,62+,63+,64+,65+,66+,67+,75+,76+/m1/s1
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| InChIKey |
LBHYQEWSKRAEAF-AUNYAHLQSA-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