5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide

C26H33N5O3 — CID 72595713

About 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide

5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide (PubChem CID 72595713) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 72595713
• Molecular Formula: C26H33N5O3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.26
• IUPAC Name: 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide
• SMILES: CC=C1NC(=O)C(=Cc2[nH]c(C)c(C(=O)NCCCN3CCCCCC3=O)c2C)C1=CCC#N
• InChI: InChI=1S/C26H33N5O3/c1-4-21-19(10-8-12-27)20(25(33)30-21)16-22-17(2)24(18(3)29-22)26(34)28-13-9-15-31-14-7-5-6-11-23(31)32/h4,10,16,29H,5-9,11,13-15H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: GXBMPGLLKUVIMN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide (CID 72595713) is 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide is CC=C1NC(=O)C(=Cc2[nH]c(C)c(C(=O)NCCCN3CCCCCC3=O)c2C)C1=CCC#N.

What is the InChIKey of 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide?

The InChIKey is GXBMPGLLKUVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-4-21-19(10-8-12-27)20(25(33)30-21)16-22-17(2)24(18(3)29-22)26(34)28-13-9-15-31-14-7-5-6-11-23(31)32/h4,10,16,29H,5-9,11,13-15H2,1-3H3,(H,28,34)(H,30,33).

What are the key properties of 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide?

5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72595713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).