General Information of the Compound
| Compound ID |
CP0544083
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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-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C35H62N10O7
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| Molecular Weight |
734.944
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)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/C35H62N10O7/c1-5-22(4)29(33(49)43-27(35(51)52)17-21(2)3)44-31(47)26(18-23-19-39-20-40-23)42-32(48)28-13-10-16-45(28)34(50)25(12-7-9-15-37)41-30(46)24(38)11-6-8-14-36/h19-22,24-29H,5-18,36-38H2,1-4H3,(H,39,40)(H,41,46)(H,42,48)(H,43,49)(H,44,47)(H,51,52)/t22-,24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
VUGSOGJXDGZLQH-XMKWUEEFSA-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