General Information of the Compound
| Compound ID |
CP0374485
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| Compound Name |
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-N,16-dibenzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C48H69N11O11S
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| Molecular Weight |
1008.213
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccccc1
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| InChI |
InChI=1S/C48H69N11O11S/c1-5-29(4)42-47(69)55-32(16-17-37(49)60)44(66)57-36(24-38(50)61)45(67)56-33(18-20-71-21-19-40(63)53-35(46(68)58-42)23-30-12-8-6-9-13-30)48(70)59(26-31-14-10-7-11-15-31)27-41(64)54-34(22-28(2)3)43(65)52-25-39(51)62/h6-15,28-29,32-36,42H,5,16-27H2,1-4H3,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,65)(H,53,63)(H,54,64)(H,55,69)(H,56,67)(H,57,66)(H,58,68)/t29-,32-,33-,34-,35-,36-,42-/m0/s1
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| InChIKey |
WSEXIWSMIGRXCV-MUXTUQPHSA-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