2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C23H31N5O7S — CID 118747353

About 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 118747353) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
• PubChem CID: 118747353
• Molecular Formula: C23H31N5O7S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
• SMILES: Cc1ccc(CN(CCCn2ccnc2)Cc2cnn(C)c2)s1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H23N5S.C6H8O7/c1-15-4-5-17(23-15)13-22(12-16-10-19-20(2)11-16)8-3-7-21-9-6-18-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: PCHWILWBPBZJJL-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 118747353) is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccc(CN(CCCn2ccnc2)Cc2cnn(C)c2)s1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The InChIKey is PCHWILWBPBZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S.C6H8O7/c1-15-4-5-17(23-15)13-22(12-16-10-19-20(2)11-16)8-3-7-21-9-6-18-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 521.60 g/mol, XLogP of 1.83, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 118747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).