General Information of the Compound
| Compound ID |
CP0436229
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15,18-bis(2-amino-2-oxoethyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C36H59N13O11S2
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| Molecular Weight |
914.082
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(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/C36H59N13O11S2/c1-3-17(2)27-33(58)45-21(13-25(40)51)30(55)44-20(12-24(39)50)31(56)46-22(16-62-61-15-18(38)28(53)48-36(8-5-9-36)35(60)47-27)34(59)49-11-4-6-23(49)32(57)43-19(7-10-37)29(54)42-14-26(41)52/h17-23,27H,3-16,37-38H2,1-2H3,(H2,39,50)(H2,40,51)(H2,41,52)(H,42,54)(H,43,57)(H,44,55)(H,45,58)(H,46,56)(H,47,60)(H,48,53)/t17-,18-,19-,20-,21-,22-,23-,27-/m0/s1
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| InChIKey |
DPRWQFYKMXBCRX-DJCJEFMLSA-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