General Information of the Compound
| Compound ID |
CP0881072
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| Compound Name |
triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(2-(6-amino-3-imino-4,5-disulfonato-3H-xanthen-9-yl)-5-((2,3,5,6-tetrafluorophenoxy)carbonyl)benzamido)hexanamido)acetate)
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| Structure |
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| Formula |
C68H76Li2N12O22S4
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| Molecular Weight |
1555.568
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
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| InChI |
InChI=1S/C68H78N12O22S4.2Li/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101;;/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101);;/q;2*+1/p-2/t45-,46-,47-,48-,49-,50-,51-;;/m0../s1
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| InChIKey |
YMHAKXNSUTUDIO-NXAWWMPUSA-L
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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
Protein ID: PT01648, Vasopressin V2 receptor