General Information of the Compound
| Compound ID |
CP0324103
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| Compound Name |
(3R)-4-[[(2R)-1-[[(2S)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C58H73N11O13
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| Molecular Weight |
1132.286
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| Canonical SMILES |
CCCC[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C58H73N11O13/c1-6-7-21-43(64-54(78)47(32-49(72)73)66-53(77)44(28-35-16-10-8-11-17-35)67-57(81)82-58(3,4)5)52(76)65-46(31-39-30-38-20-14-15-22-42(38)62-39)56(80)69-68-55(79)45(29-36-18-12-9-13-19-36)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,78)(H,65,76)(H,66,77)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43-,44-,45+,46+,47-/m1/s1
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| InChIKey |
FEOAQCGOOODCEB-YAMJKISESA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor