General Information of the Compound
| Compound ID |
CP0493479
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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-[3-(diaminomethylideneamino)propyl]-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 |
C43H66N14O12S2
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| Molecular Weight |
1035.221
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H66N14O12S2/c1-22(2)17-27(36(63)50-20-34(46)61)55-41(68)31-6-4-15-57(31)42(69)30-21-71-70-16-13-35(62)51-28(18-23-7-9-24(58)10-8-23)39(66)52-25(5-3-14-49-43(47)48)37(64)53-26(11-12-32(44)59)38(65)54-29(19-33(45)60)40(67)56-30/h7-10,22,25-31,58H,3-6,11-21H2,1-2H3,(H2,44,59)(H2,45,60)(H2,46,61)(H,50,63)(H,51,62)(H,52,66)(H,53,64)(H,54,65)(H,55,68)(H,56,67)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
XFXATYSAYODEDD-XIJWKTHWSA-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