3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid

C23H34N6O4S2 — CID 155421107

About 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid

3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 155421107) has the molecular formula C23H34N6O4S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
• PubChem CID: 155421107
• Molecular Formula: C23H34N6O4S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC(C)(C)C(=O)O)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C23H34N6O4S2/c1-5-33-21(30)17-10-25-19(20-24-6-9-35-20)26-18(17)13-28-7-8-29(15-34)16(12-28)11-27(4)14-23(2,3)22(31)32/h6,9,15-16H,5,7-8,10-14H2,1-4H3,(H,25,26)(H,31,32)
• InChIKey: MAMLJWDLSHNYAE-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 110.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid (CID 155421107) is 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC(C)(C)C(=O)O)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid?

The InChIKey is MAMLJWDLSHNYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S2/c1-5-33-21(30)17-10-25-19(20-24-6-9-35-20)26-18(17)13-28-7-8-29(15-34)16(12-28)11-27(4)14-23(2,3)22(31)32/h6,9,15-16H,5,7-8,10-14H2,1-4H3,(H,25,26)(H,31,32).

What are the key properties of 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid?

3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 522.70 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155421107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).