General Information of the Compound
| Compound ID |
CP0347176
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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-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C89H142N30O21
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| Molecular Weight |
1968.304
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C89H142N30O21/c1-43(2)32-60(112-84(138)67(41-120)117-72(126)47(9)105-49(11)122)78(132)107-57(21-16-30-101-88(94)95)76(130)115-65(37-52-40-99-42-104-52)81(135)114-64(36-51-39-103-55-19-14-13-18-54(51)55)80(134)110-61(33-44(3)4)79(133)116-66(38-69(91)125)82(136)111-62(34-45(5)6)83(137)118-70(46(7)8)85(139)119-71(48(10)121)86(140)109-58(22-17-31-102-89(96)97)74(128)108-59(27-28-68(90)124)77(131)106-56(20-15-29-100-87(92)93)75(129)113-63(73(127)98-12)35-50-23-25-53(123)26-24-50/h13-14,18-19,23-26,39-40,42-48,56-67,70-71,103,120-121,123H,15-17,20-22,27-38,41H2,1-12H3,(H2,90,124)(H2,91,125)(H,98,127)(H,99,104)(H,105,122)(H,106,131)(H,107,132)(H,108,128)(H,109,140)(H,110,134)(H,111,136)(H,112,138)(H,113,129)(H,114,135)(H,115,130)(H,116,133)(H,117,126)(H,118,137)(H,119,139)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t47-,48+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
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| InChIKey |
RYHURLNEWKKWJS-XFIHNCQJSA-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