General Information of the Compound
| Compound ID |
CP0456306
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| Compound Name |
(S)-3-((2S,3S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-5-methylhexanoic acid
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| Structure |
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| Formula |
C39H66N12O8
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| Molecular Weight |
831.033
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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](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)CC(O)=O
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| InChI |
InChI=1S/C39H66N12O8/c1-5-23(4)32(36(58)47-25(19-22(2)3)21-31(53)54)50-34(56)29(20-24-12-14-26(52)15-13-24)49-35(57)30-11-8-18-51(30)37(59)28(10-7-17-46-39(43)44)48-33(55)27(40)9-6-16-45-38(41)42/h12-15,22-23,25,27-30,32,52H,5-11,16-21,40H2,1-4H3,(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,53,54)(H4,41,42,45)(H4,43,44,46)/t23-,25-,27-,28-,29-,30-,32-/m0/s1
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| InChIKey |
KEAGZFOZMACVHZ-ASPXTORKSA-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