(2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H39F2N5O6 — CID 155038446

About (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038446) has the molecular formula C42H39F2N5O6 and a molecular weight of 747.80 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155038446
• Molecular Formula: C42H39F2N5O6
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.29
• IUPAC Name: (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-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(CN4CC[C@@H](CO)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C42H39F2N5O6/c1-23-29(6-3-8-31(23)39-46-33-16-28(21-49-12-5-10-35(49)41(51)52)36(54-42(43)44)17-37(33)53-39)30-7-4-9-32(24(30)2)40-47-34-15-26(14-27(18-45)38(34)55-40)20-48-13-11-25(19-48)22-50/h3-4,6-9,14-17,25,35,42,50H,5,10-13,19-22H2,1-2H3,(H,51,52)/t25-,35+/m1/s1
• InChIKey: VJCRWTQJZQNOTK-FEERPNRMSA-N
• XLogP: 7.92
• TPSA: 149.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038446) is (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-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(CN4CC[C@@H](CO)C4)cc(C#N)c3o2)c1C.

What is the InChIKey of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VJCRWTQJZQNOTK-FEERPNRMSA-N. The full InChI is InChI=1S/C42H39F2N5O6/c1-23-29(6-3-8-31(23)39-46-33-16-28(21-49-12-5-10-35(49)41(51)52)36(54-42(43)44)17-37(33)53-39)30-7-4-9-32(24(30)2)40-47-34-15-26(14-27(18-45)38(34)55-40)20-48-13-11-25(19-48)22-50/h3-4,6-9,14-17,25,35,42,50H,5,10-13,19-22H2,1-2H3,(H,51,52)/t25-,35+/m1/s1.

What are the key properties of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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 747.80 g/mol, XLogP of 7.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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 155038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).