General Information of the Compound
| Compound ID |
CP0850256
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| Compound Name |
(S)-1-((4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-chlorobenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)-N-((R)-5-guanidino-1-(isobutylamino)-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C49H71ClN12O9S
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| Molecular Weight |
1039.702
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| Canonical SMILES |
CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=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/C49H71ClN12O9S/c1-28(2)27-55-42(65)33(12-8-20-54-49(52)53)57-46(69)38-13-9-21-62(38)48(71)34-18-22-72-23-19-40(64)56-35(25-31-14-16-32(50)17-15-31)43(66)59-36(24-30-10-6-5-7-11-30)45(68)61-41(29(3)4)47(70)60-37(26-39(51)63)44(67)58-34/h5-7,10-11,14-17,28-29,33-38,41H,8-9,12-13,18-27H2,1-4H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1
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| InChIKey |
DFOJFCIRONXXGF-VKDVJWJTSA-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