General Information of the Compound
| Compound ID |
CP0943091
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| Compound Name |
(S)-2-((R)-2-((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)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-phenylpropanoic acid
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| Formula |
C75H112N22O16
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| Molecular Weight |
1577.859
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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)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C75H112N22O16/c1-4-5-21-51(72(111)97-40-46-20-10-9-19-45(46)36-59(97)70(109)93-55(73(112)113)35-44-17-7-6-8-18-44)90-68(107)57-25-15-32-95(57)61(100)39-84-62(101)48(22-11-12-29-76)87-66(105)54(37-47-38-81-42-85-47)92-67(106)56(41-98)94-65(104)53(34-43(2)3)91-63(102)49(23-13-30-82-74(77)78)88-69(108)58-26-16-33-96(58)71(110)52(24-14-31-83-75(79)80)89-64(103)50-27-28-60(99)86-50/h6-10,17-20,38,42-43,48-59,98H,4-5,11-16,21-37,39-41,76H2,1-3H3,(H,81,85)(H,84,101)(H,86,99)(H,87,105)(H,88,108)(H,89,103)(H,90,107)(H,91,102)(H,92,106)(H,93,109)(H,94,104)(H,112,113)(H4,77,78,82)(H4,79,80,83)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+/m0/s1
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| InChIKey |
MZKBATMSEGBSAF-USSRGBPDSA-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