General Information of the Compound
| Compound ID |
CP0486278
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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)-2-[[(2R)-1-[(2S)-2-benzamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 |
C89H146N28O19
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| Molecular Weight |
1912.324
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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)c1ccccc1)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/C89H146N28O19/c1-49(2)40-61(81(132)116-89(4,5)85(136)115-70(50(3)119)83(134)107-58(32-20-38-102-88(97)98)73(124)105-59(34-35-68(90)120)76(127)104-56(30-18-36-100-86(93)94)74(125)108-60(71(92)122)41-51-22-10-6-11-23-51)109-80(131)65(45-69(91)121)113-78(129)63(43-53-26-14-8-15-27-53)110-77(128)62(42-52-24-12-7-13-25-52)111-79(130)64(44-55-46-99-48-103-55)112-75(126)57(31-19-37-101-87(95)96)106-82(133)67-33-21-39-117(67)84(135)66(47-118)114-72(123)54-28-16-9-17-29-54/h9,16-17,28-29,46,48-53,56-67,70,118-119H,6-8,10-15,18-27,30-45,47H2,1-5H3,(H2,90,120)(H2,91,121)(H2,92,122)(H,99,103)(H,104,127)(H,105,124)(H,106,133)(H,107,134)(H,108,125)(H,109,131)(H,110,128)(H,111,130)(H,112,126)(H,113,129)(H,114,123)(H,115,136)(H,116,132)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102)/t50-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,70+/m1/s1
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| InChIKey |
UKLTZJOSILQMMD-LLJONPSNSA-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