General Information of the Compound
| Compound ID |
CP0377472
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C58H79N11O11
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| Molecular Weight |
1106.336
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(O)=O
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| InChI |
InChI=1S/C58H79N11O11/c1-6-7-19-43(58(79)80)63-52(73)46(31-38-17-12-9-13-18-38)67-56(77)50(36(4)5)68-49(71)25-26-61-51(72)44(28-35(2)3)64-54(75)47(32-40-33-60-34-62-40)65-53(74)45(30-37-15-10-8-11-16-37)66-55(76)48-20-14-27-69(48)57(78)42(59)29-39-21-23-41(70)24-22-39/h8-13,15-18,21-24,33-36,42-48,50,70H,6-7,14,19-20,25-32,59H2,1-5H3,(H,60,62)(H,61,72)(H,63,73)(H,64,75)(H,65,74)(H,66,76)(H,67,77)(H,68,71)(H,79,80)/t42-,43+,44+,45+,46+,47+,48+,50+/m1/s1
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| InChIKey |
KXIGBLDYAYPKEM-IMAVANOCSA-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: PT01996, Bombesin receptor subtype-3
Protein ID: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT02963, Neuromedin-B receptor