General Information of the Compound
| Compound ID |
CP0393838
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C44H66N12O13
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| Molecular Weight |
971.083
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[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/C44H66N12O13/c1-5-23(4)37-43(68)51-26(12-13-32(45)58)39(64)52-29(19-33(46)59)40(65)54-30(20-48-35(61)14-15-36(62)50-28(41(66)55-37)18-24-8-10-25(57)11-9-24)44(69)56-16-6-7-31(56)42(67)53-27(17-22(2)3)38(63)49-21-34(47)60/h8-11,22-23,26-31,37,57H,5-7,12-21H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,68)(H,52,64)(H,53,67)(H,54,65)(H,55,66)/t23-,26-,27-,28-,29-,30-,31-,37-/m0/s1
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| InChIKey |
FFKRQEREZALYIP-ROOABVRGSA-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