(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C40H35F7N4O7 — CID 155037796

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037796) has the molecular formula C40H35F7N4O7 and a molecular weight of 816.73 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155037796
• Molecular Formula: C40H35F7N4O7
• Molecular Weight: 816.73 g/mol
• Exact Mass: 816.24
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CNCC(O)C(F)(F)F)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C40H35F7N4O7/c1-19-23(6-3-8-25(19)35-49-27-12-21(16-48-17-34(52)40(45,46)47)30(57-38(41)42)14-32(27)55-35)24-7-4-9-26(20(24)2)36-50-28-13-22(18-51-11-5-10-29(51)37(53)54)31(58-39(43)44)15-33(28)56-36/h3-4,6-9,12-15,29,34,38-39,48,52H,5,10-11,16-18H2,1-2H3,(H,53,54)/t29-,34?/m0/s1
• InChIKey: SEMIWNIMANREEU-MIXNXMPVSA-N
• XLogP: 8.85
• TPSA: 143.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.73
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037796) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CNCC(O)C(F)(F)F)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-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SEMIWNIMANREEU-MIXNXMPVSA-N. The full InChI is InChI=1S/C40H35F7N4O7/c1-19-23(6-3-8-25(19)35-49-27-12-21(16-48-17-34(52)40(45,46)47)30(57-38(41)42)14-32(27)55-35)24-7-4-9-26(20(24)2)36-50-28-13-22(18-51-11-5-10-29(51)37(53)54)31(58-39(43)44)15-33(28)56-36/h3-4,6-9,12-15,29,34,38-39,48,52H,5,10-11,16-18H2,1-2H3,(H,53,54)/t29-,34?/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 816.73 g/mol, XLogP of 8.85, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).