General Information of the Compound
| Compound ID |
CP0479072
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| Compound Name |
2-((2S)-6-amino-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)hexanamido)acetic acid
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| Structure |
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| Formula |
C47H66N10O13S2
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| Molecular Weight |
1043.236
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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](CCCCN)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
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| InChIKey |
RCKPKSSQWGXFSM-GOCTXPOLSA-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