4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide

C33H42N8O2 — CID 143319864

About 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide

4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide (PubChem CID 143319864) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide
• PubChem CID: 143319864
• Molecular Formula: C33H42N8O2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.34
• IUPAC Name: 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide
• SMILES: C=C(C)C(CC(NCC(=O)N1CCCC1C#N)c1ccc(C)cc1)(c1nn[nH]n1)c1ccc(C(=O)N(C)C)cc1CCC
• InChI: InChI=1S/C33H42N8O2/c1-7-9-25-18-26(31(43)40(5)6)15-16-28(25)33(22(2)3,32-36-38-39-37-32)19-29(24-13-11-23(4)12-14-24)35-21-30(42)41-17-8-10-27(41)20-34/h11-16,18,27,29,35H,2,7-10,17,19,21H2,1,3-6H3,(H,36,37,38,39)
• InChIKey: QLIXQWOSVJLXTG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 130.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.26
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 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide?

The IUPAC name of 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide (CID 143319864) is 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide.

What is the SMILES notation for 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide?

The canonical SMILES for 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide is C=C(C)C(CC(NCC(=O)N1CCCC1C#N)c1ccc(C)cc1)(c1nn[nH]n1)c1ccc(C(=O)N(C)C)cc1CCC.

What is the InChIKey of 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide?

The InChIKey is QLIXQWOSVJLXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-7-9-25-18-26(31(43)40(5)6)15-16-28(25)33(22(2)3,32-36-38-39-37-32)19-29(24-13-11-23(4)12-14-24)35-21-30(42)41-17-8-10-27(41)20-34/h11-16,18,27,29,35H,2,7-10,17,19,21H2,1,3-6H3,(H,36,37,38,39).

What are the key properties of 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide?

4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide has a molecular weight of 582.75 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methyl-5-(4-methylphenyl)-3-(2H-tetrazol-5-yl)pent-1-en-3-yl]-N,N-dimethyl-3-propylbenzamide is sourced from PubChem (CID 143319864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).