(2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C24H26N4O4 — CID 139838599

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

(2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 139838599) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 139838599
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)[C@@H](NC(=O)C[C@H](C(=O)O)n1ccc(C#Cc2ccc(C#N)cc2)c1)C(C)(C)C
• InChI: InChI=1S/C24H26N4O4/c1-24(2,3)21(22(30)26-4)27-20(29)13-19(23(31)32)28-12-11-18(15-28)10-7-16-5-8-17(14-25)9-6-16/h5-6,8-9,11-12,15,19,21H,13H2,1-4H3,(H,26,30)(H,27,29)(H,31,32)/t19-,21-/m1/s1
• InChIKey: QLPAZKZEZYCFSL-TZIWHRDSSA-N
• XLogP: 2.05
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 139838599) is (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)[C@@H](NC(=O)C[C@H](C(=O)O)n1ccc(C#Cc2ccc(C#N)cc2)c1)C(C)(C)C.

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

The InChIKey is QLPAZKZEZYCFSL-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24(2,3)21(22(30)26-4)27-20(29)13-19(23(31)32)28-12-11-18(15-28)10-7-16-5-8-17(14-25)9-6-16/h5-6,8-9,11-12,15,19,21H,13H2,1-4H3,(H,26,30)(H,27,29)(H,31,32)/t19-,21-/m1/s1.

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

(2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 434.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-(4-cyanophenyl)ethynyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139838599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).