2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride

C27H38ClN5O4 — CID 142756098

About 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 142756098) has the molecular formula C27H38ClN5O4 and a molecular weight of 532.09 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride
• PubChem CID: 142756098
• Molecular Formula: C27H38ClN5O4
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride
• SMILES: CCC1(CC)OC(NC(=O)Nc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)N=C1C(=O)O.Cl
• InChI: InChI=1S/C27H37N5O4.ClH/c1-7-27(8-2)23(24(33)34)31-26(36-27)32-25(35)30-22-17(6)29-20(13-15(3)4)19(14-28)21(22)18-11-9-16(5)10-12-18;/h9-12,15,26H,7-8,13-14,28H2,1-6H3,(H,33,34)(H2,30,32,35);1H
• InChIKey: OXLLLRCUCIXYRI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 138.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride (CID 142756098) is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride is CCC1(CC)OC(NC(=O)Nc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)N=C1C(=O)O.Cl.

What is the InChIKey of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride?

The InChIKey is OXLLLRCUCIXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4.ClH/c1-7-27(8-2)23(24(33)34)31-26(36-27)32-25(35)30-22-17(6)29-20(13-15(3)4)19(14-28)21(22)18-11-9-16(5)10-12-18;/h9-12,15,26H,7-8,13-14,28H2,1-6H3,(H,33,34)(H2,30,32,35);1H.

What are the key properties of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride?

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 532.09 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoylamino]-5,5-diethyl-2H-1,3-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 142756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).