General Information of the Compound
| Compound ID |
CP0376025
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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)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C40H62N14O11S2
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| Molecular Weight |
979.157
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccnc2)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/C40H62N14O11S2/c1-3-20(2)32-39(64)49-23(8-9-29(43)55)35(60)51-26(15-30(44)56)36(61)52-27(19-67-66-18-22(42)33(58)50-25(37(62)53-32)14-21-6-4-12-46-16-21)40(65)54-13-5-7-28(54)38(63)48-24(10-11-41)34(59)47-17-31(45)57/h4,6,12,16,20,22-28,32H,3,5,7-11,13-15,17-19,41-42H2,1-2H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t20-,22-,23-,24-,25-,26-,27-,28-,32-/m0/s1
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| InChIKey |
CZIIUQZBKXKTCC-LWHYKBHJSA-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: PT01648, Vasopressin V2 receptor