chempirical

Alvimopan

C25H32N2O4CAS 156053-89-3424.54 g/mol

Open in Covalent MOL file
NONHOOHHO
Carboxylic acidPhenolTertiary amine

Properties

Molecular formula
C25H32N2O4
Molar mass
424.54 g/mol
Exact mass
424.2362 Da
logP
3.89Crippen estimate
Polar surface area
93.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
156053-89-3
SMILES
C[C@H]1CN(C[C@H](Cc2ccccc2)C(O)=NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey
UPNUIXSCZBYVBB-JVFUWBCBSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-
  • Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, [3R-[1(S*),3α,4α]]-
  • N-[(2S)-2-[[(3R,4R)-4-(3-Hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]glycine
  • LY 246736
  • ADL 8-2698
  • Entereg

Work with Alvimopan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alvimopan dihydrate170098-38-195 % similar Thiorphan76721-89-645 % similar 3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol119193-19-039 % similar Benzylsuccinic acid36092-42-933 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-933 % similar Benzylsuccinic acid884-33-333 % similar Methenamine hippurate5714-73-832 % similar 3′-Hydroxyphenylacetic acid621-37-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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