General Information of the Compound
| Compound ID |
CP0493407
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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)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(2-methylpropyl)-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 |
C40H67N11O11S2
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| Molecular Weight |
942.176
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCSSC[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](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C40H67N11O11S2/c1-7-22(6)33-39(61)46-23(10-11-29(41)52)35(57)47-26(17-30(42)53)36(58)49-27(19-64-63-14-12-32(55)45-25(16-21(4)5)37(59)50-33)40(62)51-13-8-9-28(51)38(60)48-24(15-20(2)3)34(56)44-18-31(43)54/h20-28,33H,7-19H2,1-6H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,55)(H,46,61)(H,47,57)(H,48,60)(H,49,58)(H,50,59)/t22-,23-,24-,25-,26-,27-,28-,33-/m0/s1
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| InChIKey |
QIYZPTZUXRFFKJ-GOPKMFHHSA-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