General Information of the Compound
| Compound ID |
CP0451631
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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]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]hexanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C86H139N29O22
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| Molecular Weight |
1931.239
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| Canonical SMILES |
CCCC[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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC)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/C86H139N29O22/c1-8-12-19-54(71(125)102-53(18-11-4)78(132)115-68(46(6)117)83(137)109-59(24-17-37-99-86(94)95)73(127)108-60(33-34-66(87)121)77(131)104-57(22-15-35-97-84(90)91)74(128)110-61(69(89)123)38-48-25-29-51(119)30-26-48)106-81(135)64(41-67(88)122)113-75(129)56(21-14-10-3)105-79(133)62(39-49-27-31-52(120)32-28-49)111-80(134)63(40-50-42-96-44-100-50)112-76(130)58(23-16-36-98-85(92)93)103-72(126)55(20-13-9-2)107-82(136)65(43-116)114-70(124)45(5)101-47(7)118/h25-32,42,44-46,53-65,68,116-117,119-120H,8-24,33-41,43H2,1-7H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,100)(H,101,118)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,135)(H,107,136)(H,108,127)(H,109,137)(H,110,128)(H,111,134)(H,112,130)(H,113,129)(H,114,124)(H,115,132)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t45-,46+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
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| InChIKey |
OILISECDVFBMHL-NURWRMOQSA-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