General Information of the Compound
| Compound ID |
CP0458268
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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-(hydroxymethyl)-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 |
C37H61N11O12S2
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| Molecular Weight |
916.094
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)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/C37H61N11O12S2/c1-5-19(4)30-36(59)43-20(8-9-26(38)50)32(55)44-22(14-27(39)51)33(56)46-24(17-62-61-12-10-29(53)42-23(16-49)34(57)47-30)37(60)48-11-6-7-25(48)35(58)45-21(13-18(2)3)31(54)41-15-28(40)52/h18-25,30,49H,5-17H2,1-4H3,(H2,38,50)(H2,39,51)(H2,40,52)(H,41,54)(H,42,53)(H,43,59)(H,44,55)(H,45,58)(H,46,56)(H,47,57)/t19-,20-,21-,22-,23-,24-,25-,30-/m0/s1
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| InChIKey |
XIRJMDJZAGRCLB-XZZRFHDESA-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