General Information of the Compound
| Compound ID |
CP0478054
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C33H60N8O9
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| Molecular Weight |
712.89
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C33H60N8O9/c1-5-20(4)27(31(47)39-24(33(49)50)17-19(2)3)40-29(45)23(18-26(42)43)38-30(46)25-13-10-16-41(25)32(48)22(12-7-9-15-35)37-28(44)21(36)11-6-8-14-34/h19-25,27H,5-18,34-36H2,1-4H3,(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,42,43)(H,49,50)/t20-,21-,22-,23-,24-,25-,27-/m0/s1
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| InChIKey |
VJUVEZRRVKVXST-NVXPGCJASA-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: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2