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SR 142948

CAT: 0926-JHA16264-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-JHA16264-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
184162-64-9
Smiles
CC (C) C1=C (C=CC (=C1) C (=O) N (C) CCCN (C) C) N2C (=CC (=N2) C (=O) NC3 (C4CC5CC (C4) CC3C5) C (=O) O) C6=C (C=CC=C6OC) OC
Molecular Formula
C39H51N5O6
Molecular Weight
685.85 g/mol
Controlled
No

Chemical Information

SR142948A

2-[[[5-(2,6-dimethoxyphenyl)-1-[4-[[3-(dimethylamino)propyl-methylamino]-oxomethyl]-2-propan-2-ylphenyl]-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid is a N-acyl-amino acid.

CAS Number184162-64-9
PubChem CID5311451
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
Molecular FormulaC39H51N5O6
Molecular Weight685.9
XLogP3.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count50
Formal Charge0
Complexity1170
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC
InChI
InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
InChIKey
LWULHXVBLMWCHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SR142948A
CAS: 184162-64-9
CID: 5311451
Formula: C39H51N5O6
MW: 685.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.9
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass685.38393436
Monoisotopic Mass685.38393436
Topological Polar Surface Area126 Ų
Heavy Atom Count50
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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