prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

C27H32N4O5 — CID 20696914

About prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 20696914) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 20696914
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: C=CCOC(=O)CC(C(=O)NC(C(=O)NC)C(C)(C)C)n1ccc(C(=O)Cc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C27H32N4O5/c1-6-13-36-23(33)15-21(25(34)30-24(26(35)29-5)27(2,3)4)31-12-11-20(17-31)22(32)14-18-7-9-19(16-28)10-8-18/h6-12,17,21,24H,1,13-15H2,2-5H3,(H,29,35)(H,30,34)
• InChIKey: UYWIDBNNACTXLI-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 130.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (CID 20696914) is prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is C=CCOC(=O)CC(C(=O)NC(C(=O)NC)C(C)(C)C)n1ccc(C(=O)Cc2ccc(C#N)cc2)c1.

What is the InChIKey of prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The InChIKey is UYWIDBNNACTXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-6-13-36-23(33)15-21(25(34)30-24(26(35)29-5)27(2,3)4)31-12-11-20(17-31)22(32)14-18-7-9-19(16-28)10-8-18/h6-12,17,21,24H,1,13-15H2,2-5H3,(H,29,35)(H,30,34).

What are the key properties of prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?

prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 492.58 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[3-[2-(4-cyanophenyl)acetyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 20696914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).