General Information of the Compound
| Compound ID |
CP0858327
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| Compound Name |
(2S,3S)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid
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| Structure |
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| Formula |
C67H112N22O16
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| Molecular Weight |
1481.771
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
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| InChI |
InChI=1S/C67H112N22O16/c1-6-8-16-43(63(102)89-30-15-22-50(89)62(101)86-53(65(104)105)38(5)7-2)82-60(99)48-20-13-28-87(48)52(92)34-76-54(93)40(17-9-10-25-68)79-58(97)46(32-39-33-73-36-77-39)84-59(98)47(35-90)85-57(96)45(31-37(3)4)83-55(94)41(18-11-26-74-66(69)70)80-61(100)49-21-14-29-88(49)64(103)44(19-12-27-75-67(71)72)81-56(95)42-23-24-51(91)78-42/h33,36-38,40-50,53,90H,6-32,34-35,68H2,1-5H3,(H,73,77)(H,76,93)(H,78,91)(H,79,97)(H,80,100)(H,81,95)(H,82,99)(H,83,94)(H,84,98)(H,85,96)(H,86,101)(H,104,105)(H4,69,70,74)(H4,71,72,75)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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| InChIKey |
JBNSHIKLHTWOLJ-BJXAQNDDSA-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