General Information of the Compound
| Compound ID |
CP0375555
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(1-benzothiophen-3-ylmethyl)-13-[(2S)-butan-2-yl]-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 |
C43H63N13O11S3
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| Molecular Weight |
1034.258
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)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)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H63N13O11S3/c1-3-21(2)35-42(66)51-25(10-11-32(46)57)38(62)53-28(16-33(47)58)39(63)54-29(43(67)56-14-6-8-30(56)41(65)50-26(12-13-44)37(61)49-17-34(48)59)20-70-69-19-24(45)36(60)52-27(40(64)55-35)15-22-18-68-31-9-5-4-7-23(22)31/h4-5,7,9,18,21,24-30,35H,3,6,8,10-17,19-20,44-45H2,1-2H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,65)(H,51,66)(H,52,60)(H,53,62)(H,54,63)(H,55,64)/t21-,24-,25-,26-,27-,28-,29-,30-,35-/m0/s1
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| InChIKey |
IJGPLDPHIOBEND-CARDSLERSA-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: PT01648, Vasopressin V2 receptor