(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

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).