General Information of the Compound
| Compound ID |
CP0865443
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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)-3-(pyridin-3-yl)propanoic acid
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| Structure |
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| Formula |
C69H109N23O16
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| Molecular Weight |
1516.776
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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](Cc1cccnc1)C(=O)O
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| InChI |
InChI=1S/C69H109N23O16/c1-4-5-15-45(65(105)92-30-13-21-53(92)64(104)88-49(67(107)108)32-40-14-8-25-75-34-40)85-62(102)51-19-11-28-90(51)55(95)36-79-56(96)42(16-6-7-24-70)82-60(100)48(33-41-35-76-38-80-41)87-61(101)50(37-93)89-59(99)47(31-39(2)3)86-57(97)43(17-9-26-77-68(71)72)83-63(103)52-20-12-29-91(52)66(106)46(18-10-27-78-69(73)74)84-58(98)44-22-23-54(94)81-44/h8,14,25,34-35,38-39,42-53,93H,4-7,9-13,15-24,26-33,36-37,70H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,71,72,77)(H4,73,74,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
QFPRNTAIYSROAR-PEWBXTNBSA-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