(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H39F5N4O5 — CID 156788224

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788224) has the molecular formula C42H39F5N4O5 and a molecular weight of 774.79 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156788224
• Molecular Formula: C42H39F5N4O5
• Molecular Weight: 774.79 g/mol
• Exact Mass: 774.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C(F)(F)F)c3o2)c1C
• InChI: InChI=1S/C42H39F5N4O5/c1-22-12-14-50(19-22)20-25-15-31(42(45,46)47)37-33(16-25)49-39(56-37)30-10-5-8-28(24(30)3)27-7-4-9-29(23(27)2)38-48-32-17-26(21-51-13-6-11-34(51)40(52)53)35(55-41(43)44)18-36(32)54-38/h4-5,7-10,15-18,22,34,41H,6,11-14,19-21H2,1-3H3,(H,52,53)/t22?,34-/m0/s1
• InChIKey: ZPEATUYDIOJJEZ-OHXFNNSHSA-N
• XLogP: 10.10
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.79
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788224) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C(F)(F)F)c3o2)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZPEATUYDIOJJEZ-OHXFNNSHSA-N. The full InChI is InChI=1S/C42H39F5N4O5/c1-22-12-14-50(19-22)20-25-15-31(42(45,46)47)37-33(16-25)49-39(56-37)30-10-5-8-28(24(30)3)27-7-4-9-29(23(27)2)38-48-32-17-26(21-51-13-6-11-34(51)40(52)53)35(55-41(43)44)18-36(32)54-38/h4-5,7-10,15-18,22,34,41H,6,11-14,19-21H2,1-3H3,(H,52,53)/t22?,34-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 774.79 g/mol, XLogP of 10.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).