General Information of the Compound
| Compound ID |
CP0531954
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C84H129N23O27
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| Molecular Weight |
1893.09
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C84H129N23O27/c1-46(2)37-58(80(132)133)98-78(130)69(84(3,4)5)100-74(126)56(39-48-17-21-51(109)22-18-48)97-75(127)59-13-9-29-106(59)79(131)54(12-8-28-91-81(87)88)95-77(129)68(49-25-31-105(32-26-49)82(89)90)99-76(128)60-14-10-30-107(60)83(134)101-71(123)52(11-6-7-27-85)93-73(125)57(40-61(86)110)96-70(122)53(23-24-63(112)113)94-72(124)55(38-47-15-19-50(108)20-16-47)92-62(111)41-103(43-65(116)117)35-33-102(42-64(114)115)34-36-104(44-66(118)119)45-67(120)121/h15-22,46,49,52-60,68-69,108-109H,6-14,23-45,85H2,1-5H3,(H2,86,110)(H3,89,90)(H,92,111)(H,93,125)(H,94,124)(H,95,129)(H,96,122)(H,97,127)(H,98,130)(H,99,128)(H,100,126)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,132,133)(H4,87,88,91)(H,101,123,134)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,68-,69+/m0/s1
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| InChIKey |
GTBKZNUYHWSCDC-JEYXRXBTSA-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