General Information of the Compound
| Compound ID |
CP0489572
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| Compound Name |
(2S,5S,9S,12S,15S,18S,21S,27S)-27-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-18-benzyl-1-(biphenyl-4-yl)-5-(biphenyl-4-ylmethyl)-15,21-bis((R)-1-hydroxyethyl)-12-(hydroxymethyl)-4,7,11,14,17,20,23,26-octaoxo-3,6,10,13,16,19,22,25-octaazanonacosane-2,9,29-tricarboxylic acid
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| Structure |
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| Formula |
C70H83N13O19
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| Molecular Weight |
1410.506
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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)=O
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| InChI |
InChI=1S/C70H83N13O19/c1-38(75-62(93)49(71)32-48-34-72-37-74-48)61(92)76-50(27-28-57(88)89)63(94)73-35-56(87)82-59(39(2)85)68(99)79-52(29-41-13-7-4-8-14-41)66(97)83-60(40(3)86)69(100)81-55(36-84)67(98)78-53(33-58(90)91)65(96)77-51(30-42-19-23-46(24-20-42)44-15-9-5-10-16-44)64(95)80-54(70(101)102)31-43-21-25-47(26-22-43)45-17-11-6-12-18-45/h4-26,34,37-40,49-55,59-60,84-86H,27-33,35-36,71H2,1-3H3,(H,72,74)(H,73,94)(H,75,93)(H,76,92)(H,77,96)(H,78,98)(H,79,99)(H,80,95)(H,81,100)(H,82,87)(H,83,97)(H,88,89)(H,90,91)(H,101,102)/t38-,39+,40+,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
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| InChIKey |
RVTIAWUAHGROSX-DNHGAHQASA-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