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Molecule
1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-Dihydro-1-(Methylsulfonyl)Spiro[3H-Indole-3,4′-Piperidin]-1′-Yl]-2-Oxo-1-[(Phenylmethoxy)Methyl]Ethyl]Amino]-1,1-Dimethyl-2-Oxoethyl]Carbamate
CAS: 159634-87-4 · C32H44N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 159634-87-4
- Molecular Formula
- C32H44N4O7S
- Molecular Mass
- 628.79 g/mol
Identifiers
CAS Registry Number
159634-87-4
SMILES
CC(C)(C)OC(O)=NC(C)(C)C(O)=N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChI Key
FSOKDTAGBIDIDB-RUZDIDTESA-N
InChI
InChI=1S/C32H44N4O7S/c1-30(2,3)43-29(39)34-31(4,5)28(38)33-25(21-42-20-23-12-8-7-9-13-23)27(37)35-18-16-32(17-19-35)22-36(44(6,40)41)26-15-11-10-14-24(26)32/h7-15,25H,16-22H2,1-6H3,(H,33,38)(H,34,39)/t25-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-Dihydro-1-(Methylsulfonyl)Spiro[3H-Indole-3,4′-Piperidin]-1′-Yl]-2-Oxo-1-[(Phenylmethoxy)Methyl]Ethyl]Amino]-1,1-Dimethyl-2-Oxoethyl]Carbamate Synonym
- Carbamic acid, N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [2-[[2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (R)- Synonym
- Carbamic acid, [2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 628.79 g/mol | CAS Common Chemistry |
| 628.7920000000004 g/mol | RDKit | |
| 628.792 g/mol | RDKit | |
| 628.785 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N1CCC2(C=3C=CC=CC3N(C2)S(=O)(=O)C)CC1)COCC=4C=CC=CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H44N4O7S/c1-30(2,3)43-29(39)34-31(4,5)28(38)33-25(21-42-20-23-12-8-7-9-13-23)27(37)35-18-16-32(17-19-35)22-36(44(6,40)41)26-15-11-10-14-24(26)32/h7-15,25H,16-22H2,1-6H3,(H,33,38)(H,34,39)/t25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FSOKDTAGBIDIDB-RUZDIDTESA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.32999999999998 Ų | RDKit |
| 141.33 Ų | RDKit | |
| LogP | 4.376000000000004 | RDKit |
| 4.376 | RDKit | |
| Molar Refractivity | 171.05439999999956 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5312 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 628.293070748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 628.79 g/mol. Edit any field — others recompute live.
