General Information of the Compound
| Compound ID |
CP0437080
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-benzyl-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-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 |
C47H66N10O11S2
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| Molecular Weight |
1011.238
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)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/C47H66N10O11S2/c1-5-27(4)40-46(67)54-33(21-28-10-7-6-8-11-28)42(63)52-34(23-37(48)59)43(64)55-35(25-70-69-19-17-39(61)51-32(44(65)56-40)22-29-13-15-30(58)16-14-29)47(68)57-18-9-12-36(57)45(66)53-31(20-26(2)3)41(62)50-24-38(49)60/h6-8,10-11,13-16,26-27,31-36,40,58H,5,9,12,17-25H2,1-4H3,(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,63)(H,53,66)(H,54,67)(H,55,64)(H,56,65)/t27-,31-,32-,33-,34-,35-,36-,40-/m0/s1
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| InChIKey |
WIUABGKVAPBTRV-OPDLBHBZSA-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