General Information of the Compound
| Compound ID |
CP0483130
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-pyridin-4-ylpropanoyl]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 |
C86H141N29O19
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| Molecular Weight |
1885.258
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccncc1)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(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/C86H141N29O19/c1-47(117)68(80(132)106-56(26-16-34-100-85(94)95)70(122)104-57(28-29-66(87)119)73(125)103-54(24-14-32-98-83(90)91)71(123)107-58(69(89)121)38-49-18-8-5-9-19-49)113-82(134)86(3,4)114-78(130)61(41-52-30-35-96-36-31-52)110-77(129)63(43-67(88)120)112-75(127)60(40-51-22-12-7-13-23-51)108-74(126)59(39-50-20-10-6-11-21-50)109-76(128)62(42-53-44-97-46-101-53)111-72(124)55(25-15-33-99-84(92)93)105-79(131)65-27-17-37-115(65)81(133)64(45-116)102-48(2)118/h30-31,35-36,44,46-47,49-51,54-65,68,116-117H,5-29,32-34,37-43,45H2,1-4H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,97,101)(H,102,118)(H,103,125)(H,104,122)(H,105,131)(H,106,132)(H,107,123)(H,108,126)(H,109,128)(H,110,129)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,68+/m1/s1
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| InChIKey |
NELQGRLEZRXAES-GQTYUAJGSA-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