2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid

C29H40N4O3S — CID 142755913

About 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid

2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 142755913) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 142755913
• Molecular Formula: C29H40N4O3S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.28
• IUPAC Name: 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid
• SMILES: CCS1(CC)C=C(C(=O)O)N=C1CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
• InChI: InChI=1S/C29H40N4O3S/c1-7-37(8-2)17-25(29(35)36)33-27(37)16-31-26(34)14-22-20(6)32-24(13-18(3)4)23(15-30)28(22)21-11-9-19(5)10-12-21/h9-12,17-18H,7-8,13-16,30H2,1-6H3,(H,31,34)(H,35,36)
• InChIKey: GVSHWBGVUBGXCI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid (CID 142755913) is 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid is CCS1(CC)C=C(C(=O)O)N=C1CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.

What is the InChIKey of 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is GVSHWBGVUBGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-7-37(8-2)17-25(29(35)36)33-27(37)16-31-26(34)14-22-20(6)32-24(13-18(3)4)23(15-30)28(22)21-11-9-19(5)10-12-21/h9-12,17-18H,7-8,13-16,30H2,1-6H3,(H,31,34)(H,35,36).

What are the key properties of 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid?

2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 524.73 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142755913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).