chempirical

Alvimopan dihydrate

C25H36N2O6CAS 170098-38-1460.57 g/mol

Open in Covalent MOL file
NOHNOHOHOH2OH2O
Carboxylic acidPhenolTertiary amine

Properties

Molecular formula
C25H36N2O6
Molar mass
460.57 g/mol
Exact mass
460.2573 Da
logP
2.24Crippen estimate
Polar surface area
156.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
R, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 35 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
170098-38-1
SMILES
C[C@H]1CN(C[C@H](Cc2ccccc2)C(O)=NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1.O.O
InChIKey
USPVLEIQIUNQGE-DBFLIVQGSA-N
InChI
InChI=1S/C25H32N2O4.2H2O/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);2*1H2/t18-,20-,25+;;/m0../s1

Weigh it out

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

Names and synonyms

5 names
  • Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, hydrate (1:2)
  • Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, dihydrate, [3R-[1(S*),3α,4α]]-
  • Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, dihydrate
  • ADL 8-2698 dihydrate
  • LY 246736 dihydrate

Work with Alvimopan dihydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Alvimopan156053-89-3Anhydrous

Similar compounds

Thiorphan76721-89-643 % similar 3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol119193-19-038 % similar Benzylsuccinic acid36092-42-932 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-932 % similar Benzylsuccinic acid884-33-332 % similar Methenamine hippurate5714-73-831 % similar Racecadotril81110-73-831 % similar 3'-Hydroxyphenylacetic acid621-37-431 % similar

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

Elsewhere

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