(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
C36H33F2N3O6 — CID 155038137
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2ccc([C@H](N)C(=O)O)cc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C36H33F2N3O6/c1-19-24(21-11-13-22(14-12-21)32(39)35(44)45)6-3-7-25(19)26-8-4-9-27(20(26)2)33-40-28-16-23(18-41-15-5-10-29(41)34(42)43)30(47-36(37)38)17-31(28)46-33/h3-4,6-9,11-14,16-17,29,32,36H,5,10,15,18,39H2,1-2H3,(H,42,43)(H,44,45)/t29-,32-/m0/s1
InChIKeyWILHEGZGXTXBSY-NYDCQLBNSA-N
MW641.67 g/mol
LogP7.18
Rot. Bonds10
About (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038137) has the molecular formula C36H33F2N3O6 and a molecular weight of 641.67 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-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-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 155038137 |
| Molecular Formula | C36H33F2N3O6 |
| Molecular Weight | 641.67 g/mol |
| Exact Mass | 641.23 |
| IUPAC Name | (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
| SMILES | Cc1c(-c2ccc([C@H](N)C(=O)O)cc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C |
| InChI | InChI=1S/C36H33F2N3O6/c1-19-24(21-11-13-22(14-12-21)32(39)35(44)45)6-3-7-25(19)26-8-4-9-27(20(26)2)33-40-28-16-23(18-41-15-5-10-29(41)34(42)43)30(47-36(37)38)17-31(28)46-33/h3-4,6-9,11-14,16-17,29,32,36H,5,10,15,18,39H2,1-2H3,(H,42,43)(H,44,45)/t29-,32-/m0/s1 |
| InChIKey | WILHEGZGXTXBSY-NYDCQLBNSA-N |
| XLogP | 7.18 |
| TPSA | 139.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 641.67 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-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-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038137) is (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-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-[4-[(S)-amino(carboxy)methyl]phenyl]-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-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2ccc([C@H](N)C(=O)O)cc2)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-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WILHEGZGXTXBSY-NYDCQLBNSA-N. The full InChI is InChI=1S/C36H33F2N3O6/c1-19-24(21-11-13-22(14-12-21)32(39)35(44)45)6-3-7-25(19)26-8-4-9-27(20(26)2)33-40-28-16-23(18-41-15-5-10-29(41)34(42)43)30(47-36(37)38)17-31(28)46-33/h3-4,6-9,11-14,16-17,29,32,36H,5,10,15,18,39H2,1-2H3,(H,42,43)(H,44,45)/t29-,32-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 641.67 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155038137 — identifiers, structure, computed properties (public domain)
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