General Information of the Compound
| Compound ID |
CP0495431
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| Compound Name |
(S)-2-((2S,3S)-2-((S)-2-((S)-1-(2-((S)-2,6-diamino-N-(4-aminobutyl)hexanamido)acetyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic 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)CN(CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C38H64N8O8/c1-5-25(4)33(36(51)43-30(38(53)54)21-24(2)3)44-34(49)29(22-26-13-15-27(47)16-14-26)42-35(50)31-12-10-20-46(31)32(48)23-45(19-9-8-18-40)37(52)28(41)11-6-7-17-39/h13-16,24-25,28-31,33,47H,5-12,17-23,39-41H2,1-4H3,(H,42,50)(H,43,51)(H,44,49)(H,53,54)/t25-,28-,29-,30-,31-,33-/m0/s1
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| InChIKey |
ZBIUQYGNMFYKGJ-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