General Information of the Compound
| Compound ID |
CP0426671
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| Compound Name |
[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] N-tetradecylcarbamate
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| Structure |
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| Formula |
C74H125N13O14S2
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| Molecular Weight |
1485.025
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC(=O)NCCCCCCCCCCCCCC)cc2)NC1=O)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C74H125N13O14S2/c1-7-10-12-14-16-18-20-22-23-25-27-29-31-35-64(91)80-58-48-102-103-49-59(73(99)87-43-33-34-60(87)71(97)84-55(44-50(4)5)66(92)79-47-63(77)90)85-68(94)57(46-62(76)89)83-67(93)54(40-41-61(75)88)81-72(98)65(51(6)9-3)86-69(95)56(82-70(58)96)45-52-36-38-53(39-37-52)101-74(100)78-42-32-30-28-26-24-21-19-17-15-13-11-8-2/h36-39,50-51,54-60,65H,7-35,40-49H2,1-6H3,(H2,75,88)(H2,76,89)(H2,77,90)(H,78,100)(H,79,92)(H,80,91)(H,81,98)(H,82,96)(H,83,93)(H,84,97)(H,85,94)(H,86,95)/t51-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
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| InChIKey |
BJBYVUWZCJEAHU-LEKFDESKSA-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
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor