General Information of the Compound
| Compound ID |
CP0437084
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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-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-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 |
C43H65N11O11S2
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| Molecular Weight |
976.193
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)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/C43H65N11O11S2/c1-5-24(4)36-42(64)49-26(13-14-32(44)55)38(60)50-29(20-33(45)56)39(61)52-30(22-67-66-17-15-35(58)48-28(40(62)53-36)19-25-10-7-6-8-11-25)43(65)54-16-9-12-31(54)41(63)51-27(18-23(2)3)37(59)47-21-34(46)57/h6-8,10-11,23-24,26-31,36H,5,9,12-22H2,1-4H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,64)(H,50,60)(H,51,63)(H,52,61)(H,53,62)/t24-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
GJZYSYVYSQPWKN-CSRLDJSBSA-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