General Information of the Compound
| Compound ID |
CP0451633
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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-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-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 |
C91H138N30O22
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| Molecular Weight |
2004.293
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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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C91H138N30O22/c1-7-10-19-59(112-87(142)70(45-122)120-75(130)47(4)107-49(6)124)76(131)109-62(23-15-36-103-90(97)98)80(135)118-68(41-53-44-101-46-106-53)85(140)116-66(39-51-27-31-55(126)32-28-51)83(138)111-60(20-11-8-2)79(134)119-69(42-72(93)128)86(141)117-67(40-52-43-105-57-21-13-12-18-56(52)57)84(139)108-58(17-9-3)82(137)121-73(48(5)123)88(143)114-63(24-16-37-104-91(99)100)77(132)113-64(33-34-71(92)127)81(136)110-61(22-14-35-102-89(95)96)78(133)115-65(74(94)129)38-50-25-29-54(125)30-26-50/h12-13,18,21,25-32,43-44,46-48,58-70,73,105,122-123,125-126H,7-11,14-17,19-20,22-24,33-42,45H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,106)(H,107,124)(H,108,139)(H,109,131)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,133)(H,116,140)(H,117,141)(H,118,135)(H,119,134)(H,120,130)(H,121,137)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-/m0/s1
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| InChIKey |
HSIJKUAIIWWPSW-RDYJSRSKSA-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