2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

C38H39N9O8S2 — CID 161200864

About 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161200864) has the molecular formula C38H39N9O8S2 and a molecular weight of 813.92 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161200864
• Molecular Formula: C38H39N9O8S2
• Molecular Weight: 813.92 g/mol
• Exact Mass: 813.24
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1
• InChI: InChI=1S/C22H24N4O5S.C16H15N5O3S/c1-22(2,3)31-18(27)9-13-8-16(19-24-15(12-32-19)21(29)30)26(10-13)20(28)14-11-25-7-5-4-6-17(25)23-14;17-9-5-12(14-19-11(8-25-14)16(23)24)21(6-9)15(22)10-7-20-4-2-1-3-13(20)18-10/h4-7,11-13,16H,8-10H2,1-3H3,(H,29,30);1-4,7-9,12H,5-6,17H2,(H,23,24)/t13-,16-;9-,12+/m01/s1
• InChIKey: UUYOCQIGDBSASW-CHYCBCKWSA-N
• XLogP: 4.83
• TPSA: 227.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.92
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 161200864) is 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is UUYOCQIGDBSASW-CHYCBCKWSA-N. The full InChI is InChI=1S/C22H24N4O5S.C16H15N5O3S/c1-22(2,3)31-18(27)9-13-8-16(19-24-15(12-32-19)21(29)30)26(10-13)20(28)14-11-25-7-5-4-6-17(25)23-14;17-9-5-12(14-19-11(8-25-14)16(23)24)21(6-9)15(22)10-7-20-4-2-1-3-13(20)18-10/h4-7,11-13,16H,8-10H2,1-3H3,(H,29,30);1-4,7-9,12H,5-6,17H2,(H,23,24)/t13-,16-;9-,12+/m01/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?

2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 813.92 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;2-[(2S,4S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161200864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).