(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
C43H40F4N4O6 — CID 155038479
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4C5CCC4CC5)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1
InChIKeyRFOINCYITLNFEO-ZKMANVEGSA-N
MW784.81 g/mol
LogP9.97
Rot. Bonds12
About (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038479) has the molecular formula C43H40F4N4O6 and a molecular weight of 784.81 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 155038479 |
| Molecular Formula | C43H40F4N4O6 |
| Molecular Weight | 784.81 g/mol |
| Exact Mass | 784.29 |
| IUPAC Name | (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
| SMILES | Cc1c(-c2nc3cc(CN4C5CCC4CC5)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C |
| InChI | InChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1 |
| InChIKey | RFOINCYITLNFEO-ZKMANVEGSA-N |
| XLogP | 9.97 |
| TPSA | 114.30 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 784.81 |
| LogP ≤ 5 | 9.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038479) is (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4C5CCC4CC5)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RFOINCYITLNFEO-ZKMANVEGSA-N. The full InChI is InChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 784.81 g/mol, XLogP of 9.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155038479 — identifiers, structure, computed properties (public domain)
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