(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C40H38F2N6O6 — CID 156788288

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788288) has the molecular formula C40H38F2N6O6 and a molecular weight of 736.78 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156788288
• Molecular Formula: C40H38F2N6O6
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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(CNCC4CCC(=O)N4)cnc3o2)c1C
• InChI: InChI=1S/C40H38F2N6O6/c1-21-26(27-7-4-9-29(22(27)2)37-47-31-14-23(18-44-38(31)54-37)17-43-19-25-11-12-35(49)45-25)6-3-8-28(21)36-46-30-15-24(20-48-13-5-10-32(48)39(50)51)33(53-40(41)42)16-34(30)52-36/h3-4,6-9,14-16,18,25,32,40,43H,5,10-13,17,19-20H2,1-2H3,(H,45,49)(H,50,51)/t25?,32-/m0/s1
• InChIKey: OQESWFCTNMYVRH-WYYRYWFOSA-N
• XLogP: 7.00
• TPSA: 155.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788288) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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(CNCC4CCC(=O)N4)cnc3o2)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OQESWFCTNMYVRH-WYYRYWFOSA-N. The full InChI is InChI=1S/C40H38F2N6O6/c1-21-26(27-7-4-9-29(22(27)2)37-47-31-14-23(18-44-38(31)54-37)17-43-19-25-11-12-35(49)45-25)6-3-8-28(21)36-46-30-15-24(20-48-13-5-10-32(48)39(50)51)33(53-40(41)42)16-34(30)52-36/h3-4,6-9,14-16,18,25,32,40,43H,5,10-13,17,19-20H2,1-2H3,(H,45,49)(H,50,51)/t25?,32-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-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-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 736.78 g/mol, XLogP of 7.00, 12 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-[2-methyl-3-[2-methyl-3-[6-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).