General Information of the Compound
| Compound ID |
CP0493480
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| Compound Name |
(4S)-5-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(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]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C43H65N11O14S2
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| Molecular Weight |
1024.19
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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@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H65N11O14S2/c1-5-22(4)36-43(68)50-25(10-12-31(44)56)38(63)52-29(18-32(45)57)40(65)53-30(20-70-69-15-14-34(59)48-28(41(66)54-36)17-23-6-8-24(55)9-7-23)42(67)49-26(11-13-35(60)61)39(64)51-27(16-21(2)3)37(62)47-19-33(46)58/h6-9,21-22,25-30,36,55H,5,10-20H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,62)(H,48,59)(H,49,67)(H,50,68)(H,51,64)(H,52,63)(H,53,65)(H,54,66)(H,60,61)/t22-,25-,26-,27-,28-,29-,30-,36-/m0/s1
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| InChIKey |
VFYKXEFKIXTSJK-KOQOBOHUSA-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