General Information of the Compound
| Compound ID |
CP0437087
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-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 |
C47H73N11O12S2
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| Molecular Weight |
1048.3
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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](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C47H73N11O12S2/c1-7-26(6)39-46(69)52-29(14-15-36(48)60)41(64)54-33(22-37(49)61)43(66)56-34(23-72-71-18-16-38(62)51-32(44(67)57-39)21-27-10-12-28(59)13-11-27)47(70)58-17-8-9-35(58)45(68)55-31(20-25(4)5)42(65)53-30(40(50)63)19-24(2)3/h10-13,24-26,29-35,39,59H,7-9,14-23H2,1-6H3,(H2,48,60)(H2,49,61)(H2,50,63)(H,51,62)(H,52,69)(H,53,65)(H,54,64)(H,55,68)(H,56,66)(H,57,67)/t26-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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| InChIKey |
SILWFMAWBGZHDR-XHSCVGEWSA-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