General Information of the Compound
| Compound ID |
CP0437092
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-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 |
C42H65N11O12S2
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| Molecular Weight |
980.181
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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](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H65N11O12S2/c1-7-22(4)35-41(64)48-26(12-13-31(43)55)38(61)50-29(18-32(44)56)39(62)51-30(42(65)53(6)23(5)36(59)49-27(16-21(2)3)37(60)46-19-33(45)57)20-67-66-15-14-34(58)47-28(40(63)52-35)17-24-8-10-25(54)11-9-24/h8-11,21-23,26-30,35,54H,7,12-20H2,1-6H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,60)(H,47,58)(H,48,64)(H,49,59)(H,50,61)(H,51,62)(H,52,63)/t22-,23-,26-,27-,28-,29-,30-,35-/m0/s1
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| InChIKey |
FUZICFVENMICDB-CEHLQORISA-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