General Information of the Compound
| Compound ID |
CP0437090
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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)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-10-methyl-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 |
C41H62N10O11S2
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| Molecular Weight |
935.14
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)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/C41H62N10O11S2/c1-6-22(4)34-40(61)45-23(5)35(56)47-28(18-31(42)53)37(58)49-29(20-64-63-15-13-33(55)46-27(38(59)50-34)17-24-9-11-25(52)12-10-24)41(62)51-14-7-8-30(51)39(60)48-26(16-21(2)3)36(57)44-19-32(43)54/h9-12,21-23,26-30,34,52H,6-8,13-20H2,1-5H3,(H2,42,53)(H2,43,54)(H,44,57)(H,45,61)(H,46,55)(H,47,56)(H,48,60)(H,49,58)(H,50,59)/t22-,23-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
FHQJHPVCFALPOR-ZDBZRNHKSA-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