General Information of the Compound
| Compound ID |
CP0865445
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| Compound Name |
(S)-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)-2-phenylacetic acid
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| Structure |
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| Formula |
C69H108N22O16
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| Molecular Weight |
1501.761
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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)c1ccccc1
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| InChI |
InChI=1S/C69H108N22O16/c1-4-5-18-45(65(104)91-32-15-24-52(91)64(103)88-55(67(106)107)40-16-7-6-8-17-40)84-62(101)50-22-13-30-89(50)54(94)36-78-56(95)42(19-9-10-27-70)81-60(99)48(34-41-35-75-38-79-41)86-61(100)49(37-92)87-59(98)47(33-39(2)3)85-57(96)43(20-11-28-76-68(71)72)82-63(102)51-23-14-31-90(51)66(105)46(21-12-29-77-69(73)74)83-58(97)44-25-26-53(93)80-44/h6-8,16-17,35,38-39,42-52,55,92H,4-5,9-15,18-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,98)(H,88,103)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1
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| InChIKey |
XNNPZUMSOVYESN-RHBFSANCSA-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