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Alvimopan-d5

CAT: 0926-SYB61662-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SYB61662-01Size:5 mg
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CAS Number
1217616-62-0
Smiles
CC1CN (CCC1 (C) C2=CC (=CC=C2) O) CC (CC3=CC=CC=C3) C (=O) NCC (=O) O
Molecular Formula
C25H32N2O4
Molecular Weight
429.6 g/mol
Controlled
No

Chemical Information

Alvimopan-d5
CAS Number1217616-62-0
PubChem CID25224670
IUPAC Name2-[[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoyl]amino]acetic acid
Molecular FormulaC25H32N2O4
Molecular Weight429.6
XLogP1.7
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity606
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](CN2CC[C@@]([C@H](C2)C)(C)C3=CC(=CC=C3)O)C(=O)NCC(=O)O)[2H])[2H]
InChI
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1/i3D,4D,5D,7D,8D
InChIKey
UPNUIXSCZBYVBB-GAGGCGQMSA-N
Chemical Structure
2D Structure
2D structure of Alvimopan-d5
CAS: 1217616-62-0
CID: 25224670
Formula: C25H32N2O4
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass429.26759124
Monoisotopic Mass429.26759124
Topological Polar Surface Area89.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity606
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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