General Information of the Compound
| Compound ID |
CP0456312
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| Compound Name |
2-((2S,3S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2,6-diaminohexanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-N-isobutyl-3-methylpentanamido)acetic acid
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| Structure |
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| Formula |
C38H64N8O8
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| Molecular Weight |
760.978
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N(CC(C)C)CC(O)=O
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| InChI |
InChI=1S/C38H64N8O8/c1-5-25(4)33(38(54)45(22-24(2)3)23-32(48)49)44-35(51)30(21-26-14-16-27(47)17-15-26)43-36(52)31-13-10-20-46(31)37(53)29(12-7-9-19-40)42-34(50)28(41)11-6-8-18-39/h14-17,24-25,28-31,33,47H,5-13,18-23,39-41H2,1-4H3,(H,42,50)(H,43,52)(H,44,51)(H,48,49)/t25-,28-,29-,30-,31-,33-/m0/s1
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| InChIKey |
UBZRJUSJVNLDJV-KECVWQCXSA-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