General Information of the Compound
| Compound ID |
CP0219007
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| Compound Name |
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R,3S)-2-hydroxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
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| Structure |
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| Formula |
C39H60N6O9
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| Molecular Weight |
756.942
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| Canonical SMILES |
CC[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
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| InChI |
InChI=1S/C39H60N6O9/c1-9-25(4)33(47)38(52)44-19-13-17-28(44)34(48)40-23-32(46)42(6)30(21-24(2)3)35(49)41-26(5)36(50)43(7)31(22-27-15-11-10-12-16-27)37(51)45-20-14-18-29(45)39(53)54-8/h10-12,15-16,24-26,28-31,33,47H,9,13-14,17-23H2,1-8H3,(H,40,48)(H,41,49)/t25-,26-,28-,29-,30-,31+,33+/m0/s1
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| InChIKey |
VTNRKBDEFHTOLI-IUEZVBNUSA-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: PT04108, Atypical chemokine receptor 3
Protein ID: PT05484, C-C chemokine receptor type 10
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01290, Substance-K receptor