General Information of the Compound
| Compound ID |
CP0867627
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| Compound Name |
(S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-chlorobenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)-N-((R)-1-(ethylamino)-5-guanidino-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C46H65ClN12O9S2
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| Molecular Weight |
1029.688
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| Canonical SMILES |
CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)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/C46H65ClN12O9S2/c1-4-51-39(62)30(12-8-19-52-46(49)50)54-43(66)35-13-9-20-59(35)45(68)34-25-70-69-21-18-37(61)53-31(23-28-14-16-29(47)17-15-28)40(63)55-32(22-27-10-6-5-7-11-27)42(65)58-38(26(2)3)44(67)56-33(24-36(48)60)41(64)57-34/h5-7,10-11,14-17,26,30-35,38H,4,8-9,12-13,18-25H2,1-3H3,(H2,48,60)(H,51,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,52)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
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| InChIKey |
NOIKEWNUBVHFRG-PFAGHSOOSA-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