General Information of the Compound
| Compound ID |
CP0474277
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-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-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H69N11O12S2
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| Molecular Weight |
1020.246
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| Canonical SMILES |
CCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H69N11O12S2/c1-4-6-7-8-10-28(39(62)49-23-36(48)60)51-43(66)33-11-9-19-56(33)45(68)32-24-70-69-20-18-37(61)50-30(21-26-12-14-27(57)15-13-26)42(65)55-38(25(3)5-2)44(67)52-29(16-17-34(46)58)40(63)53-31(22-35(47)59)41(64)54-32/h12-15,25,28-33,38,57H,4-11,16-24H2,1-3H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,66)(H,52,67)(H,53,63)(H,54,64)(H,55,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
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| InChIKey |
ZSNYKFSFDFSTIU-DTRKZRJBSA-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