General Information of the Compound
| Compound ID |
CP0526362
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| Compound Name |
(4R,7S,10S,13S,16S,19R)-19-amino-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)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-(3-hydroxypropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C43H68N12O13S2
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| Molecular Weight |
1025.222
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H68N12O13S2/c1-5-23(4)36-42(67)50-27(11-12-32(45)58)39(64)52-30(17-33(46)59)40(65)53-31(21-70-69-20-26(44)37(62)51-29(41(66)54-36)16-24-7-9-25(57)10-8-24)43(68)55(13-6-14-56)19-35(61)49-28(15-22(2)3)38(63)48-18-34(47)60/h7-10,22-23,26-31,36,56-57H,5-6,11-21,44H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,67)(H,51,62)(H,52,64)(H,53,65)(H,54,66)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
OZZSGLNQEWEJTN-QPLNMOKZSA-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