General Information of the Compound
| Compound ID |
CP0458832
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C38H59N13O11S3
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| Molecular Weight |
970.171
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C38H59N13O11S3/c1-3-18(2)30-37(61)48-24(14-28(42)53)33(57)47-23(13-27(41)52)34(58)49-25(17-65-64-16-20(40)31(55)46-22(35(59)50-30)12-19-6-5-11-63-19)38(62)51-10-4-7-26(51)36(60)45-21(8-9-39)32(56)44-15-29(43)54/h5-6,11,18,20-26,30H,3-4,7-10,12-17,39-40H2,1-2H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
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| InChIKey |
KDVSRMMYPQWJTI-URPKOMAESA-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