General Information of the Compound
| Compound ID |
CP0530235
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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-phenylpropanoyl]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-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C86H139N29O20
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| Molecular Weight |
1899.241
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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](Cc1ccccc1)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](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C86H139N29O20/c1-43(2)33-58(109-81(133)64(41-116)113-70(122)47(9)101-49(11)118)75(127)103-54(26-19-31-98-85(92)93)73(125)111-62(38-52-40-96-42-100-52)78(130)110-61(37-51-23-16-13-17-24-51)77(129)107-59(34-44(3)4)76(128)112-63(39-66(88)120)79(131)108-60(35-45(5)6)80(132)114-67(46(7)8)82(134)115-68(48(10)117)83(135)105-55(27-20-32-99-86(94)95)71(123)104-56(28-29-65(87)119)74(126)102-53(25-18-30-97-84(90)91)72(124)106-57(69(89)121)36-50-21-14-12-15-22-50/h12-17,21-24,40,42-48,53-64,67-68,116-117H,18-20,25-39,41H2,1-11H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,96,100)(H,101,118)(H,102,126)(H,103,127)(H,104,123)(H,105,135)(H,106,124)(H,107,129)(H,108,131)(H,109,133)(H,110,130)(H,111,125)(H,112,128)(H,113,122)(H,114,132)(H,115,134)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-/m0/s1
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| InChIKey |
YHHVDDWWOBXMTB-INFBVQAXSA-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