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Molecule
1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-1H-Pyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxane-4-Acetate
CAS: 125971-95-1 · C40H47FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125971-95-1
- Molecular Formula
- C40H47FN2O5
- Molecular Mass
- 654.82 g/mol
Identifiers
CAS Registry Number
125971-95-1
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChI Key
NPPZOMYSGNZDKY-ROJLCIKYSA-N
InChI
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-1H-Pyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxane-4-Acetate Systematic Name
- 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- Synonym
- 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R-cis)- Synonym
- 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 654.82 g/mol | CAS Common Chemistry |
| 654.8230000000002 g/mol | RDKit | |
| 654.823 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CC1OC(OC(CCN2C(C=3C=CC(F)=CC3)=C(C=4C=CC=CC4)C(C(=O)NC=5C=CC=CC5)=C2C(C)C)C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NPPZOMYSGNZDKY-ROJLCIKYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 82.28000000000002 Ų | RDKit |
| 82.28 Ų | RDKit | |
| 80.36 Ų | chempirical lib | |
| LogP | 9.752999999999998 | RDKit |
| 9.753 | RDKit | |
| Molar Refractivity | 188.13979999999938 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 654.3469008239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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 = 654.82 g/mol. Edit any field — others recompute live.
