General Information of the Compound
| Compound ID |
CP0448981
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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-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C91H140N30O21
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| Molecular Weight |
1990.31
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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](Cc1c[nH]c2ccccc12)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C91H140N30O21/c1-7-10-20-61(113-87(141)71(46-122)120-76(130)48(4)108-50(6)124)78(132)111-63(23-15-36-103-90(97)98)81(135)118-69(41-55-44-101-47-107-55)85(139)116-67(39-52-27-31-57(126)32-28-52)83(137)112-62(21-11-8-2)80(134)119-70(42-73(93)128)86(140)117-68(40-53-43-105-59-22-13-12-19-58(53)59)84(138)110-60(17-9-3)82(136)121-74(49(5)123)88(142)115-64(24-16-37-104-91(99)100)79(133)114-65(33-34-72(92)127)77(131)109-54(18-14-35-102-89(95)96)45-106-66(75(94)129)38-51-25-29-56(125)30-26-51/h12-13,19,22,25-32,43-44,47-49,54,60-71,74,105-106,122-123,125-126H,7-11,14-18,20-21,23-24,33-42,45-46H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,138)(H,111,132)(H,112,137)(H,113,141)(H,114,133)(H,115,142)(H,116,139)(H,117,140)(H,118,135)(H,119,134)(H,120,130)(H,121,136)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49+,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-/m0/s1
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| InChIKey |
WYPTUECNEYTOCW-BPAFYMQRSA-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