General Information of the Compound
| Compound ID |
CP0550985
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| Compound Name |
[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] hexadecyl carbonate
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| Structure |
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| Formula |
C76H128N12O15S2
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| Molecular Weight |
1514.063
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| Canonical SMILES |
CCCCCCCCCCCCCCCCOC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)CCCCCCCCCCCCCCC)cc1
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| InChI |
InChI=1S/C76H128N12O15S2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-45-102-76(101)103-55-40-38-54(39-41-55)47-58-71(96)87-67(53(6)9-3)74(99)82-56(42-43-63(77)89)69(94)84-59(48-64(78)90)70(95)86-61(75(100)88-44-35-36-62(88)73(98)85-57(46-52(4)5)68(93)80-49-65(79)91)51-105-104-50-60(72(97)83-58)81-66(92)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h38-41,52-53,56-62,67H,7-37,42-51H2,1-6H3,(H2,77,89)(H2,78,90)(H2,79,91)(H,80,93)(H,81,92)(H,82,99)(H,83,97)(H,84,94)(H,85,98)(H,86,95)(H,87,96)/t53-,56-,57-,58-,59-,60-,61-,62-,67-/m0/s1
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| InChIKey |
RJMIQDLEWQXCTO-DSMWKOSCSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor