3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid

C28H30N4O5 — CID 70158816

About 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid

3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 70158816) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 70158816
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: CNC(=O)C(NC(=O)C(c1ccn(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(O)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C28H30N4O5/c1-28(2,3)24(26(35)30-4)31-25(34)22(23(33)27(36)37)20-13-14-32(16-20)21-11-9-19(10-12-21)18-7-5-17(15-29)6-8-18/h5-14,16,22-24,33H,1-4H3,(H,30,35)(H,31,34)(H,36,37)
• InChIKey: CZRUDCCZSWJDCZ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid (CID 70158816) is 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid is CNC(=O)C(NC(=O)C(c1ccn(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(O)C(=O)O)C(C)(C)C.

What is the InChIKey of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is CZRUDCCZSWJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-28(2,3)24(26(35)30-4)31-25(34)22(23(33)27(36)37)20-13-14-32(16-20)21-11-9-19(10-12-21)18-7-5-17(15-29)6-8-18/h5-14,16,22-24,33H,1-4H3,(H,30,35)(H,31,34)(H,36,37).

What are the key properties of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 502.57 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 70158816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).