General Information of the Compound
| Compound ID |
CP0539473
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-21-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-3-((S)-1-((S)-1-((S)-1-amino-3-(biphenyl-4-yl)-1-oxopropan-2-ylamino)-3-(biphenyl-4-yl)-1-oxopropan-2-ylamino)-3-(biphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C85H97N15O19
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| Molecular Weight |
1632.797
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C85H97N15O19/c1-48(91-77(111)62(86)42-61-44-88-47-90-61)76(110)92-63(36-37-71(105)106)78(112)89-45-70(104)99-73(49(2)102)84(118)97-67(39-51-16-8-4-9-17-51)82(116)100-74(50(3)103)85(119)98-69(46-101)83(117)96-68(43-72(107)108)81(115)95-66(41-54-28-34-60(35-29-54)57-22-14-7-15-23-57)80(114)94-65(40-53-26-32-59(33-27-53)56-20-12-6-13-21-56)79(113)93-64(75(87)109)38-52-24-30-58(31-25-52)55-18-10-5-11-19-55/h4-35,44,47-50,62-69,73-74,101-103H,36-43,45-46,86H2,1-3H3,(H2,87,109)(H,88,90)(H,89,112)(H,91,111)(H,92,110)(H,93,113)(H,94,114)(H,95,115)(H,96,117)(H,97,118)(H,98,119)(H,99,104)(H,100,116)(H,105,106)(H,107,108)/t48-,49+,50+,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-/m0/s1
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| InChIKey |
WULYRYLPESMYPS-LHQYQPBRSA-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