General Information of the Compound
| Compound ID |
CP0458829
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H67N13O12S2
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| Molecular Weight |
1022.222
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NCCO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H67N13O12S2/c1-3-23(2)35-42(67)53-29(19-34(60)48-14-16-57)39(64)52-28(18-32(46)58)38(63)54-30(22-70-69-21-25(45)36(61)51-27(40(65)55-35)17-24-9-5-4-6-10-24)43(68)56-15-8-12-31(56)41(66)50-26(11-7-13-44)37(62)49-20-33(47)59/h4-6,9-10,23,25-31,35,57H,3,7-8,11-22,44-45H2,1-2H3,(H2,46,58)(H2,47,59)(H,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,64)(H,53,67)(H,54,63)(H,55,65)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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| InChIKey |
SXCJYTVHEWISEK-GHDRINTISA-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: PT01648, Vasopressin V2 receptor