General Information of the Compound
| Compound ID |
CP0493967
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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-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(1H-imidazol-5-ylmethyl)-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 |
C38H61N15O11S2
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| Molecular Weight |
968.134
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[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](CCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C38H61N15O11S2/c1-3-18(2)30-37(63)48-21(6-7-27(41)54)33(59)50-24(12-28(42)55)34(60)51-25(16-66-65-15-20(40)31(57)49-23(35(61)52-30)11-19-13-44-17-46-19)38(64)53-10-4-5-26(53)36(62)47-22(8-9-39)32(58)45-14-29(43)56/h13,17-18,20-26,30H,3-12,14-16,39-40H2,1-2H3,(H2,41,54)(H2,42,55)(H2,43,56)(H,44,46)(H,45,58)(H,47,62)(H,48,63)(H,49,57)(H,50,59)(H,51,60)(H,52,61)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
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| InChIKey |
IHJXSTUXSZOYMZ-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor