1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H37N3O4S — CID 123840066

About 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123840066) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123840066
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C/C=C(/CC(C)C(=O)N1CC(C)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(=O)CCC(C)=O
• InChI: InChI=1S/C29H37N3O4S/c1-6-23(26(34)12-7-20(4)33)14-19(3)29(36)32-16-18(2)13-25(32)28(35)30-15-22-8-10-24(11-9-22)27-21(5)31-17-37-27/h6,8-11,17-19,25H,7,12-16H2,1-5H3,(H,30,35)/b23-6-
• InChIKey: YEQYLCJZEYIPKY-OUBWWKSTSA-N
• XLogP: 4.88
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 123840066) is 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C/C=C(/CC(C)C(=O)N1CC(C)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(=O)CCC(C)=O.

What is the InChIKey of 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YEQYLCJZEYIPKY-OUBWWKSTSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-6-23(26(34)12-7-20(4)33)14-19(3)29(36)32-16-18(2)13-25(32)28(35)30-15-22-8-10-24(11-9-22)27-21(5)31-17-37-27/h6,8-11,17-19,25H,7,12-16H2,1-5H3,(H,30,35)/b23-6-.

What are the key properties of 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4Z)-4-ethylidene-2-methyl-5,8-dioxononanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123840066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).