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AP 20187

CAT: 0498-bs-7188C-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7188C-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
195514-80-8
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CN(C)CC(CNC(=O)COC1=CC(=CC=C1)[C@@H](CCC1=CC(OC)=C(C=C1)OC)OC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC)C1=CC(OC)=C(OC)C(=C1)OC)CNC(=O)COC1=CC(=CC=C1)[C@@H](CCC1=CC(OC)=C(C=C1)OC)OC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC)C1=CC(OC)=C(OC)C(=C1)OC
Molecular Formula
C82 H107 N5 O20
Molecular Weight
1482.75
InChI
InChI=1S/C82H107N5O20/c1-15-61 (57-43-71 (98-9) 77 (102-13) 72 (44-57) 99-10) 79 (90) 86-37-19-17-27-63 (86) 81 (92) 106-65 (33-29-52-31-35-67 (94-5) 69 (39-52) 96-7) 55-23-21-25-59 (41-55) 104-50-75 (88) 83-47-54 (49-85 (3) 4) 48-84-76 (89) 51-105-60-26-22-24-56 (42-60) 66 (34-30-53-32-36-68 (95-6) 70 (40-53) 97-8) 107-82 (93) 64-28-18-20-38-87 (64) 80 (91) 62 (16-2) 58-45-73 (100-11) 78 (103-14) 74 (46-58) 101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3, (H,83,88) (H,84,89) /t61-,62-,63-,64-,65+,66+/m0/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

AP20187

AP20187 is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a carboxylic ester, an aromatic ether, a N-acylpiperidine and a tertiary amino compound.

CAS Number195514-80-8
PubChem CID78357784
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[[2-[[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Molecular FormulaC82H107N5O20
Molecular Weight1482.7
XLogP12.2
Topological Polar Surface Area265
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count21
Rotatable Bond Count42
Heavy Atom Count107
Formal Charge0
Complexity2450
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C
InChI
InChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1
InChIKey
NSBGUMKAXUXKGI-BPNHAYRBSA-N
Chemical Structure
2D Structure
2D structure of AP20187
CAS: 195514-80-8
CID: 78357784
Formula: C82H107N5O20
MW: 1482.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1482.7
XLogP312.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count21
Rotatable Bond Count42
Exact Mass1481.75094082
Monoisotopic Mass1481.75094082
Topological Polar Surface Area265 Ų
Heavy Atom Count107
Formal Charge0
Complexity2450
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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