General Information of the Compound
| Compound ID |
CP0494303
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| Compound Name |
2-((2S)-2-((2S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-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-(11-aminoundecanamido)hexanamido)acetic acid
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| Structure |
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| Formula |
C58H87N11O14S2
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| Molecular Weight |
1226.531
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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)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C58H87N11O14S2/c1-36(2)29-41-52(77)66-44(32-48(60)72)55(80)68-45(34-84-85-35-47(71)57(82)67-43(31-38-22-24-39(70)25-23-38)54(79)65-42(53(78)64-41)30-37-17-10-9-11-18-37)58(83)69-28-16-20-46(69)56(81)63-40(51(76)62-33-50(74)75)19-13-15-27-61-49(73)21-12-7-5-3-4-6-8-14-26-59/h9-11,17-18,22-25,36,40-47,70-71H,3-8,12-16,19-21,26-35,59H2,1-2H3,(H2,60,72)(H,61,73)(H,62,76)(H,63,81)(H,64,78)(H,65,79)(H,66,77)(H,67,82)(H,68,80)(H,74,75)/t40-,41-,42-,43-,44-,45-,46-,47?/m0/s1
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| InChIKey |
PTZRRMMUCKNVAP-CNPIYYERSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor