General Information of the Compound
| Compound ID |
CP0565251
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| Compound Name |
(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H67ClN12O10S
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| Molecular Weight |
1027.647
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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]1CSCCCC(=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/C47H67ClN12O10S/c1-4-52-40(64)31(12-8-18-53-47(50)51)55-44(68)36-22-30(61)24-60(36)46(70)35-25-71-19-9-13-38(63)54-32(21-28-14-16-29(48)17-15-28)41(65)56-33(20-27-10-6-5-7-11-27)43(67)59-39(26(2)3)45(69)57-34(23-37(49)62)42(66)58-35/h5-7,10-11,14-17,26,30-36,39,61H,4,8-9,12-13,18-25H2,1-3H3,(H2,49,62)(H,52,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,53)/t30-,31-,32+,33+,34+,35+,36+,39+/m1/s1
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| InChIKey |
OGRNRYXKGMIVFZ-SKGYAMTKSA-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