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Molecule
Alvimopan Dihydrate
CAS: 170098-38-1 · C25H36N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 170098-38-1
- Molecular Formula
- C25H36N2O6
- Molecular Mass
- 460.57 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Alvimopan Dihydrate Common Name
- Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, hydrate (1:2) Synonym
- Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, dihydrate, [3R-[1(S*),3α,4α]]- Synonym
- Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, dihydrate Synonym
- Alvimopan dihydrate Synonym
- ADL 8-2698 dihydrate Synonym
- LY 246736 dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.57 g/mol | CAS Common Chemistry |
| 460.5710000000003 g/mol | RDKit | |
| 460.571 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C(CC=1C=CC=CC1)CN2CCC(C=3C=CC=C(O)C3)(C)C(C)C2.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=USPVLEIQIUNQGE-DBFLIVQGSA-N | CAS Common Chemistry |
| Name | Alvimopan dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.36 Ų | RDKit |
| LogP | 2.242300000000001 | RDKit |
| 2.2423 | RDKit | |
| Molar Refractivity | 129.11000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.44 | RDKit |
| Exact Mass | 460.25733687199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 460.57 g/mol. Edit any field — others recompute live.
