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Molecule
1,1-Dimethylethyl (2S,4S)-2-[5-[1,11-Dihydro-2-[(2S,5S)-1-[(2S)-2-[(Methoxycarbonyl)Amino]-3-Methyl-1-Oxobutyl]-5-Methyl-2-Pyrrolidinyl][2]Benzopyrano[4′,3′:6,7]Naphth[1,2-D]Imidazol-9-Yl]-1H-Imidazol-2-Yl]-4-(Methoxymethyl)-1-Pyrrolidinecarboxylate
CAS: 1378391-45-7 · C44H53N7O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1378391-45-7
- Molecular Formula
- C44H53N7O7
- Molecular Mass
- 791.95 g/mol
Identifiers
CAS Registry Number
1378391-45-7
SMILES
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1
InChI Key
DMFDIPBYFDWGGH-FABOOFKTSA-N
InChI
InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S,4S)-2-[5-[1,11-Dihydro-2-[(2S,5S)-1-[(2S)-2-[(Methoxycarbonyl)Amino]-3-Methyl-1-Oxobutyl]-5-Methyl-2-Pyrrolidinyl][2]Benzopyrano[4′,3′:6,7]Naphth[1,2-D]Imidazol-9-Yl]-1H-Imidazol-2-Yl]-4-(Methoxymethyl)-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4′,3′:6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)- Synonym
- 1,1-Dimethylethyl (2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4′,3′:6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 791.95 g/mol | CAS Common Chemistry |
| 791.9499999999999 g/mol | RDKit | |
| 792.958 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1C(C2=NC=3C=CC4=CC5=C(OCC=6C=C(C=CC56)C7=CN=C(N7)C8N(C(=O)OC(C)(C)C)CC(COC)C8)C=C4C3N2)CCC1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMFDIPBYFDWGGH-FABOOFKTSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4′,3′:6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 167.49 Ų | RDKit |
| 158.42 Ų | chempirical lib | |
| LogP | 8.247100000000007 | RDKit |
| 8.2471 | RDKit | |
| Molar Refractivity | 220.5951999999994 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4773 | RDKit |
| 0.5 | chempirical lib | |
| Exact Mass | 791.400647036 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 |
|---|
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 = 791.95 g/mol. Edit any field — others recompute live.
