General Information of the Compound
| Compound ID |
CP0448077
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C92H143N29O21
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| Molecular Weight |
1991.338
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C92H143N29O21/c1-46(2)37-63(114-86(139)68(44-122)118-76(129)50(9)107-52(11)124)81(134)109-59(26-19-35-104-91(98)99)79(132)115-66(41-56-43-102-45-106-56)85(138)121-74(71(54-21-14-12-15-22-54)55-23-16-13-17-24-55)89(142)117-64(38-47(3)4)82(135)116-67(42-70(94)127)83(136)113-65(39-48(5)6)84(137)119-72(49(7)8)87(140)120-73(51(10)123)88(141)111-60(27-20-36-105-92(100)101)77(130)110-61(32-33-69(93)126)80(133)108-58(25-18-34-103-90(96)97)78(131)112-62(75(95)128)40-53-28-30-57(125)31-29-53/h12-17,21-24,28-31,43,45-51,58-68,71-74,122-123,125H,18-20,25-27,32-42,44H2,1-11H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,133)(H,109,134)(H,110,130)(H,111,141)(H,112,131)(H,113,136)(H,114,139)(H,115,132)(H,116,135)(H,117,142)(H,118,129)(H,119,137)(H,120,140)(H,121,138)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
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| InChIKey |
OERPHXBKMGETKR-KZWPSOAPSA-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