General Information of the Compound
| Compound ID |
CP0486101
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-1-[(2S)-3-hydroxy-2-(1H-imidazole-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C86H144N30O19
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| Molecular Weight |
1902.289
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)NC(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)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C86H144N30O19/c1-46(2)35-57(78(131)115-86(4,5)82(135)114-67(47(3)118)80(133)106-54(27-17-33-100-85(94)95)69(122)104-55(29-30-65(87)119)72(125)103-52(25-15-31-98-83(90)91)70(123)107-56(68(89)121)36-48-19-9-6-10-20-48)108-76(129)61(40-66(88)120)112-74(127)59(38-50-23-13-8-14-24-50)109-73(126)58(37-49-21-11-7-12-22-49)110-75(128)60(39-51-41-96-44-101-51)111-71(124)53(26-16-32-99-84(92)93)105-79(132)64-28-18-34-116(64)81(134)63(43-117)113-77(130)62-42-97-45-102-62/h41-42,44-50,52-61,63-64,67,117-118H,6-40,43H2,1-5H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,96,101)(H,97,102)(H,103,125)(H,104,122)(H,105,132)(H,106,133)(H,107,123)(H,108,129)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,130)(H,114,135)(H,115,131)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64-,67+/m1/s1
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| InChIKey |
YWQKUMULEVVJQS-XCHNGYSSSA-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