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Molecule
Simeprevir
CAS: 923604-59-5 · C38H47N5O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 923604-59-5
- Molecular Formula
- C38H47N5O7S2
- Molecular Mass
- 749.96 g/mol
Identifiers
CAS Registry Number
923604-59-5
SMILES
COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C[C@@H]5C[C@@]5(C(O)=NS(=O)(=O)C5CC5)N=C(O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChI Key
JTZZSQYMACOLNN-VDWJNHBNSA-N
InChI
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
Names and Synonyms
- Simeprevir Synonym
- Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, (2R,3aR,10Z,11aS,12aR,14aR)- Synonym
- (2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide Synonym
- TMC 435350 Synonym
- TMC 435 Synonym
- Simeprevir Synonym
- Sovriad Synonym
- Olysio Synonym
- Merospevir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 749.96 g/mol | CAS Common Chemistry |
| 749.9559999999999 g/mol | RDKit | |
| 749.956 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2C=CCCCCN(C(=O)C4CC(OC5=CC(=NC=6C5=CC=C(OC)C6C)C7=NC(=CS7)C(C)C)CC14)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTZZSQYMACOLNN-VDWJNHBNSA-N | CAS Common Chemistry |
| Name | Simeprevir | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 163.87 Ų | RDKit |
| LogP | 6.9347200000000075 | RDKit |
| 6.9347 | RDKit | |
| 6.45 | chempirical lib | |
| Molar Refractivity | 202.39439999999942 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5526 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 749.2916908439998 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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| 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 = 749.96 g/mol. Edit any field — others recompute live.
