General Information of the Compound
| Compound ID |
CP0393835
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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)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-7-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 |
C42H64N10O11S2
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| Molecular Weight |
949.167
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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](C)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/C42H64N10O11S2/c1-6-23(4)35-41(62)48-27(13-14-32(43)54)38(59)46-24(5)36(57)50-30(21-65-64-17-15-34(56)47-29(39(60)51-35)19-25-9-11-26(53)12-10-25)42(63)52-16-7-8-31(52)40(61)49-28(18-22(2)3)37(58)45-20-33(44)55/h9-12,22-24,27-31,35,53H,6-8,13-21H2,1-5H3,(H2,43,54)(H2,44,55)(H,45,58)(H,46,59)(H,47,56)(H,48,62)(H,49,61)(H,50,57)(H,51,60)/t23-,24-,27-,28-,29-,30-,31-,35-/m0/s1
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| InChIKey |
WMJHSRKPVWJMCZ-IXQSKEPISA-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