General Information of the Compound
| Compound ID |
CP0552450
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3S,6S,12S)-12-[[(2S)-2,6-diaminohexanoyl]amino]-20-hydroxy-5,11-dioxo-14-oxa-4,10-diazatricyclo[17.3.1.06,10]tricosa-1(23),16,19,21-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C39H61N7O9
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| Molecular Weight |
771.957
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(CC=CCOC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N3CCC[C@H]3C(=O)N1)c2)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C39H61N7O9/c1-5-24(4)33(37(51)43-29(39(53)54)19-23(2)3)45-35(49)28-21-25-14-15-32(47)26(20-25)11-7-9-18-55-22-30(44-34(48)27(41)12-6-8-16-40)38(52)46-17-10-13-31(46)36(50)42-28/h7,9,14-15,20,23-24,27-31,33,47H,5-6,8,10-13,16-19,21-22,40-41H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24-,27-,28-,29-,30-,31-,33-/m0/s1
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| InChIKey |
NIUCTXYULIBGIK-YHAIKQLXSA-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