General Information of the Compound
| Compound ID |
CP0483094
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| Compound Name |
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H68N12O10S2
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| Molecular Weight |
1061.302
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C50H68N12O10S2/c1-29(2)42-48(71)59-37(26-40(51)64)45(68)60-38(49(72)62-21-7-14-39(62)47(70)57-34(13-6-20-54-50(52)53)43(66)55-27-31-10-4-3-5-11-31)28-73-22-9-15-41(65)56-35(24-30-16-18-32(63)19-17-30)44(67)58-36(46(69)61-42)25-33-12-8-23-74-33/h3-5,8,10-12,16-19,23,29,34-39,42,63H,6-7,9,13-15,20-22,24-28H2,1-2H3,(H2,51,64)(H,55,66)(H,56,65)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H4,52,53,54)/t34-,35+,36+,37+,38+,39+,42+/m1/s1
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| InChIKey |
WSEUXNBUKJJEET-GUPRDMPJSA-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