General Information of the Compound
| Compound ID |
CP0462679
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C44H67N11O12S2
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| Molecular Weight |
1006.219
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C44H67N11O12S2/c1-6-23(4)36-43(66)50-27(13-14-33(45)57)38(61)51-30(20-34(46)58)40(63)53-31(21-69-68-17-15-35(59)49-29(41(64)54-36)19-25-9-11-26(56)12-10-25)44(67)55-16-7-8-32(55)42(65)52-28(18-22(2)3)39(62)48-24(5)37(47)60/h9-12,22-24,27-32,36,56H,6-8,13-21H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,60)(H,48,62)(H,49,59)(H,50,66)(H,51,61)(H,52,65)(H,53,63)(H,54,64)/t23-,24-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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| InChIKey |
SPVXUHWQTUSPIV-UGEPRTESSA-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