General Information of the Compound
| Compound ID |
CP0563562
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| Compound Name |
2-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-4-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid
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| Structure |
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| Formula |
C86H133N21O15S
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| Molecular Weight |
1733.209
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| Canonical SMILES |
CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)C[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](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNCC(O)=O)[C@@H](C)O)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C86H133N21O15S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-43-95-73(113)55-106(54-69(87)109)74(114)41-26-19-28-42-94-70(110)49-62(47-59-32-20-16-21-33-59)99-79(117)66(40-30-45-97-86(90)91)101-82(120)68(56-123)103-80(118)65(39-29-44-96-85(88)89)100-71(111)50-64-38-31-46-107(64)84(122)78(76(60-34-22-17-23-35-60)61-36-24-18-25-37-61)105-81(119)67(48-63-51-93-57-98-63)102-83(121)77(58(2)108)104-72(112)52-92-53-75(115)116/h16-18,20-25,32-37,51,57-58,62,64-68,76-78,92,108,123H,3-15,19,26-31,38-50,52-56H2,1-2H3,(H2,87,109)(H,93,98)(H,94,110)(H,95,113)(H,99,117)(H,100,111)(H,101,120)(H,102,121)(H,103,118)(H,104,112)(H,105,119)(H,115,116)(H4,88,89,96)(H4,90,91,97)/t58-,62+,64+,65+,66+,67+,68+,77+,78+/m1/s1
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| InChIKey |
OHCVZUDHUPRKEX-QOBKMEBCSA-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