General Information of the Compound
| Compound ID |
CP0324104
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| Compound Name |
(3S)-3-[(2S)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanamido]hexanamido]-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanehydrazido]-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C53H65N11O11
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| Molecular Weight |
1032.169
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)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/C53H65N11O11/c1-3-4-18-41(60-49(71)39(55)28-36-27-35-17-11-12-19-40(35)58-36)50(72)62-44(29-46(67)68)51(73)61-43(26-33-15-9-6-10-16-33)53(75)64-63-52(74)42(25-32-13-7-5-8-14-32)59-45(66)30-56-47(69)31(2)57-48(70)38(54)24-34-20-22-37(65)23-21-34/h5-17,19-23,27,31,38-39,41-44,58,65H,3-4,18,24-26,28-30,54-55H2,1-2H3,(H,56,69)(H,57,70)(H,59,66)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,75)(H,67,68)/t31-,38+,39-,41+,42+,43+,44+/m1/s1
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| InChIKey |
NXHWDEQNHXTHJU-AYMWOJQISA-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