General Information of the Compound
Compound ID |
CP0393833
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Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-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 |
C44H69N13O11S2
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Molecular Weight |
1020.25
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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](CCCNC(N)=N)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/C44H69N13O11S2/c1-5-24(4)36-42(67)52-27(8-6-15-49-44(47)48)38(63)53-30(20-33(45)59)39(64)55-31(22-70-69-17-14-35(61)51-29(40(65)56-36)19-25-10-12-26(58)13-11-25)43(68)57-16-7-9-32(57)41(66)54-28(18-23(2)3)37(62)50-21-34(46)60/h10-13,23-24,27-32,36,58H,5-9,14-22H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)(H4,47,48,49)/t24-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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InChIKey |
VXTBDJGLSMXUPG-NBZZMDPYSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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