General Information of the Compound
| Compound ID |
CP0384528
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| Compound Name |
(2S,4R)-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H69ClN12O10S2
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| Molecular Weight |
1061.73
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| Canonical SMILES |
CC(C)CNC(=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/C47H69ClN12O10S2/c1-25(2)23-53-40(64)31(8-5-15-52-47(50)51)55-44(68)36-20-29(61)24-60(36)46(70)32-13-17-71-18-14-38(63)54-33(19-27-9-11-28(48)12-10-27)41(65)57-34(21-30-7-6-16-72-30)43(67)59-39(26(3)4)45(69)58-35(22-37(49)62)42(66)56-32/h6-7,9-12,16,25-26,29,31-36,39,61H,5,8,13-15,17-24H2,1-4H3,(H2,49,62)(H,53,64)(H,54,63)(H,55,68)(H,56,66)(H,57,65)(H,58,69)(H,59,67)(H4,50,51,52)/t29-,31-,32+,33+,34+,35+,36+,39+/m1/s1
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| InChIKey |
MSEVOHMOXDMQLZ-QFKAHRFRSA-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