2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C50H45N9O8S2 — CID 160500615

About 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 160500615) has the molecular formula C50H45N9O8S2 and a molecular weight of 964.10 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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 160500615
• Molecular Formula: C50H45N9O8S2
• Molecular Weight: 964.10 g/mol
• Exact Mass: 963.28
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccccc3n2)n1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccccc3n2)C1
• InChI: InChI=1S/C34H30N4O5S.C16H15N5O3S/c1-2-42-34(41)28-20-44-32(36-28)29-15-21(17-38(29)33(40)27-18-37-14-8-7-13-30(37)35-27)16-31(39)43-19-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26;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/h3-14,18,20-21,26,29H,2,15-17,19H2,1H3;1-4,7-9,12H,5-6,17H2,(H,23,24)/t21-,29-;9-,12+/m01/s1
• InChIKey: QRSQZUJLCQABQK-ZTJNCZLVSA-N
• XLogP: 7.32
• TPSA: 216.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.10
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?

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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 160500615) is 2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?

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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccccc3n2)n1.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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is QRSQZUJLCQABQK-ZTJNCZLVSA-N. The full InChI is InChI=1S/C34H30N4O5S.C16H15N5O3S/c1-2-42-34(41)28-20-44-32(36-28)29-15-21(17-38(29)33(40)27-18-37-14-8-7-13-30(37)35-27)16-31(39)43-19-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26;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/h3-14,18,20-21,26,29H,2,15-17,19H2,1H3;1-4,7-9,12H,5-6,17H2,(H,23,24)/t21-,29-;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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?

2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 964.10 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 16 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;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160500615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).