General Information of the Compound
| Compound ID |
CP0412930
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)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 |
C42H63N11O12S2
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| Molecular Weight |
978.165
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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](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H63N11O12S2/c1-5-22(4)35-41(64)48-25(12-13-30(43)55)36(59)49-27(18-31(44)56)37(60)50-28(20-67-66-16-14-33(58)47-26(38(61)52-35)17-23-8-10-24(54)11-9-23)42(65)53-15-6-7-29(53)39(62)51-34(21(2)3)40(63)46-19-32(45)57/h8-11,21-22,25-29,34-35,54H,5-7,12-20H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,63)(H,47,58)(H,48,64)(H,49,59)(H,50,60)(H,51,62)(H,52,61)/t22-,25-,26-,27-,28-,29-,34-,35-/m0/s1
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| InChIKey |
YETQXXLGHRSWMM-RIIRVJHISA-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