2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid

C32H31N3O8 — CID 142671750

About 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid

2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 142671750) has the molecular formula C32H31N3O8 and a molecular weight of 585.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
• PubChem CID: 142671750
• Molecular Formula: C32H31N3O8
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
• SMILES: CC(=O)C(NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(OC1=C(Cc2ccccc2)C(=O)OC1)C(=O)O
• InChI: InChI=1S/C32H31N3O8/c1-18(2)32(16-24(35-43-32)27-22-12-8-7-11-21(22)13-14-33-27)31(40)34-26(19(3)36)28(29(37)38)42-25-17-41-30(39)23(25)15-20-9-5-4-6-10-20/h4-14,18,26,28H,15-17H2,1-3H3,(H,34,40)(H,37,38)/t26?,28?,32-/m1/s1
• InChIKey: WQYXZEHQQNHLIV-ABGNQCRCSA-N
• XLogP: 3.35
• TPSA: 153.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?

The IUPAC name of 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid (CID 142671750) is 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid is CC(=O)C(NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(OC1=C(Cc2ccccc2)C(=O)OC1)C(=O)O.

What is the InChIKey of 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?

The InChIKey is WQYXZEHQQNHLIV-ABGNQCRCSA-N. The full InChI is InChI=1S/C32H31N3O8/c1-18(2)32(16-24(35-43-32)27-22-12-8-7-11-21(22)13-14-33-27)31(40)34-26(19(3)36)28(29(37)38)42-25-17-41-30(39)23(25)15-20-9-5-4-6-10-20/h4-14,18,26,28H,15-17H2,1-3H3,(H,34,40)(H,37,38)/t26?,28?,32-/m1/s1.

What are the key properties of 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?

2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 585.61 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142671750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).