General Information of the Compound
| Compound ID |
CP0558611
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-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-pentazacycloicos-7-yl]propanoic acid
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| Structure |
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| Formula |
C44H66N10O13S2
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| Molecular Weight |
1007.203
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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](CCC(O)=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/C44H66N10O13S2/c1-5-24(4)37-43(66)50-27(12-14-33(45)56)39(62)49-28(13-15-36(59)60)40(63)52-31(22-69-68-18-16-35(58)48-30(41(64)53-37)20-25-8-10-26(55)11-9-25)44(67)54-17-6-7-32(54)42(65)51-29(19-23(2)3)38(61)47-21-34(46)57/h8-11,23-24,27-32,37,55H,5-7,12-22H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,58)(H,49,62)(H,50,66)(H,51,65)(H,52,63)(H,53,64)(H,59,60)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
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| InChIKey |
ITAUGKARDSVBHC-VNHOCEMUSA-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