General Information of the Compound
| Compound ID |
CP0432977
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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-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamidopentan-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 |
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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C91H140N30O21/c1-45(2)33-64(114-86(140)70(43-122)119-76(130)48(7)108-50(9)124)80(134)110-60(18-13-31-103-90(97)98)79(133)117-68(38-55-41-101-44-107-55)83(137)115-66(36-52-22-26-57(126)27-23-52)82(136)113-65(34-46(3)4)81(135)118-69(39-72(93)128)84(138)116-67(37-53-40-105-59-17-11-10-16-58(53)59)85(139)120-73(47(5)6)87(141)121-74(49(8)123)88(142)112-61(19-14-32-104-91(99)100)78(132)111-62(28-29-71(92)127)77(131)109-54(15-12-30-102-89(95)96)42-106-63(75(94)129)35-51-20-24-56(125)25-21-51/h10-11,16-17,20-27,40-41,44-49,54,60-70,73-74,105-106,122-123,125-126H,12-15,18-19,28-39,42-43H2,1-9H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,134)(H,111,132)(H,112,142)(H,113,136)(H,114,140)(H,115,137)(H,116,138)(H,117,133)(H,118,135)(H,119,130)(H,120,139)(H,121,141)(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-,73-,74-/m0/s1
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| InChIKey |
ADIPPIRPTZGATB-WPHLCDRXSA-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