General Information of the Compound
| Compound ID |
CP0375510
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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]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]-4,4-dimethylpentanoic acid
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| Structure |
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| Formula |
C84H130N22O26
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| Molecular Weight |
1864.092
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| Canonical SMILES |
CC(C)(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)[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/C84H130N22O26/c1-83(2,3)41-58(80(131)132)98-77(128)69(84(4,5)6)100-73(124)56(39-48-18-22-51(108)23-19-48)97-74(125)59-14-10-30-105(59)79(130)54(13-9-29-91-81(87)88)95-76(127)68(49-26-32-104(33-27-49)82(89)90)99-75(126)60-15-11-31-106(60)78(129)53(12-7-8-28-85)94-72(123)57(40-61(86)109)96-70(121)52(24-25-63(111)112)93-71(122)55(38-47-16-20-50(107)21-17-47)92-62(110)42-102(44-65(115)116)36-34-101(43-64(113)114)35-37-103(45-66(117)118)46-67(119)120/h16-23,49,52-60,68-69,107-108H,7-15,24-46,85H2,1-6H3,(H2,86,109)(H3,89,90)(H,92,110)(H,93,122)(H,94,123)(H,95,127)(H,96,121)(H,97,125)(H,98,128)(H,99,126)(H,100,124)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,131,132)(H4,87,88,91)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,68-,69+/m0/s1
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| InChIKey |
OUSJXNWFQIUBQB-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