General Information of the Compound
| Compound ID |
CP0850313
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| Compound Name |
(2S,4R)-1-((4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-(4-chlorobenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)-N-((R)-1-(ethylamino)-5-guanidino-1-oxopentan-2-yl)-4-hydroxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H65ClN12O10S2
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| Molecular Weight |
1033.676
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| Canonical SMILES |
CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C45H65ClN12O10S2/c1-4-50-38(62)29(8-5-15-51-45(48)49)53-42(66)34-20-27(59)23-58(34)44(68)30-13-17-69-18-14-36(61)52-31(19-25-9-11-26(46)12-10-25)39(63)55-32(21-28-7-6-16-70-28)41(65)57-37(24(2)3)43(67)56-33(22-35(47)60)40(64)54-30/h6-7,9-12,16,24,27,29-34,37,59H,4-5,8,13-15,17-23H2,1-3H3,(H2,47,60)(H,50,62)(H,52,61)(H,53,66)(H,54,64)(H,55,63)(H,56,67)(H,57,65)(H4,48,49,51)/t27-,29-,30+,31+,32+,33+,34+,37+/m1/s1
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| InChIKey |
QQGLOASVKXWIFD-ZABYNIIHSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor