(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C₄₀H₃₇F₂N₅O₅ — CID 156788252

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788252) has the molecular formula C₄₀H₃₇F₂N₅O₅ and a molecular weight of 705.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156788252
• Molecular Formula: C₄₀H₃₇F₂N₅O₅
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3c(o2)CCN(Cc2cccnc2)C3)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C40H37F2N5O5/c1-23-27(28-9-4-11-30(24(28)2)38-45-32-22-46(16-13-34(32)50-38)20-25-7-5-14-43-19-25)8-3-10-29(23)37-44-31-17-26(21-47-15-6-12-33(47)39(48)49)35(52-40(41)42)18-36(31)51-37/h3-5,7-11,14,17-19,33,40H,6,12-13,15-16,20-22H2,1-2H3,(H,48,49)/t33-/m0/s1
• InChIKey: IEAJJYBTSNFJBX-XIFFEERXSA-N
• XLogP: 8.04
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788252) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3c(o2)CCN(Cc2cccnc2)C3)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-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IEAJJYBTSNFJBX-XIFFEERXSA-N. The full InChI is InChI=1S/C40H37F2N5O5/c1-23-27(28-9-4-11-30(24(28)2)38-45-32-22-46(16-13-34(32)50-38)20-25-7-5-14-43-19-25)8-3-10-29(23)37-44-31-17-26(21-47-15-6-12-33(47)39(48)49)35(52-40(41)42)18-36(31)51-37/h3-5,7-11,14,17-19,33,40H,6,12-13,15-16,20-22H2,1-2H3,(H,48,49)/t33-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]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-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 705.76 g/mol, XLogP of 8.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156788252 — identifiers, structure, computed properties (public domain)

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