General Information of the Compound
| Compound ID |
CP0964294
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| Compound Name |
(S)-N-((2R,3S,6S,9S,12S,15S,18S)-15-((1H-indol-3-yl)methyl)-3-carbamoyl-2-hydroxy-6-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-12,20-dimethyl-5,8,11,14,17-pentaoxo-4,7,10,13,16-pentaazahenicosan-18-yl)-1-((S)-2-((2S,3R)-3-hydroxy-2-((S)-3-methyl-2-palmitamidobutanamido)butanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C73H116N12O15
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| Molecular Weight |
1401.8
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C73H116N12O15/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-31-59(90)81-60(44(6)7)70(97)84-63(48(11)88)72(99)80-57(38-43(4)5)73(100)85-36-27-30-58(85)69(96)78-54(37-42(2)3)67(94)77-56(40-50-41-75-53-29-26-25-28-52(50)53)66(93)76-45(8)65(92)83-62(47(10)87)71(98)79-55(39-49-32-34-51(89)35-33-49)68(95)82-61(46(9)86)64(74)91/h25-26,28-29,32-35,41-48,54-58,60-63,75,86-89H,12-24,27,30-31,36-40H2,1-11H3,(H2,74,91)(H,76,93)(H,77,94)(H,78,96)(H,79,98)(H,80,99)(H,81,90)(H,82,95)(H,83,92)(H,84,97)/t45-,46+,47+,48+,54-,55-,56-,57-,58-,60-,61-,62-,63-/m0/s1
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| InChIKey |
JJCUXCJNKULILN-VWGLETIISA-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