General Information of the Compound
| Compound ID |
CP0890910
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| Compound Name |
(2S)-1-((2S)-2-((2S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((2S)-1-((5S,8R,11S,14S)-19-amino-11-(3-guanidinopropyl)-19-imino-8-(mercaptomethyl)-7,10,13-trioxo-14-(5-oxopyrrolidine-2-carboxamido)-2-thia-6,9,12,18-tetraazanonadecanecarbonyl)pyrrolidin-2-yl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C72H112N22O17S2
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| Molecular Weight |
1621.959
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| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-59(99)44(18-11-26-79-72(75)76)83-58(98)43(17-10-25-78-71(73)74)84-60(100)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)81-40(5)57(97)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,103)(H,82,96)(H,83,98)(H,84,100)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,99)(H,91,97)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43+,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,56-/m1/s1
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| InChIKey |
GAICDMQRJWUXLP-XFNWJQAJSA-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