General Information of the Compound
| Compound ID |
CP0493477
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]propanoic acid
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| Structure |
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| Formula |
C39H63N11O13S2
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| Molecular Weight |
958.131
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)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)NCC(N)=O
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| InChI |
InChI=1S/C39H63N11O13S2/c1-5-20(4)32-38(62)45-22(8-10-27(40)51)34(58)46-24(16-28(41)52)36(60)48-25(18-65-64-14-12-30(54)44-21(35(59)49-32)9-11-31(55)56)39(63)50-13-6-7-26(50)37(61)47-23(15-19(2)3)33(57)43-17-29(42)53/h19-26,32H,5-18H2,1-4H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,57)(H,44,54)(H,45,62)(H,46,58)(H,47,61)(H,48,60)(H,49,59)(H,55,56)/t20-,21-,22-,23-,24-,25-,26-,32-/m0/s1
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| InChIKey |
QWURMRGVLKFRLR-LVZGGATPSA-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