(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid

C26H29F3N8O12S2 — CID 175955740

About (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175955740) has the molecular formula C26H29F3N8O12S2 and a molecular weight of 766.69 g/mol. Its IUPAC name is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175955740
• Molecular Formula: C26H29F3N8O12S2
• Molecular Weight: 766.69 g/mol
• Exact Mass: 766.13
• IUPAC Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@H](COc2ccc3nc(CC4CNC4)cn3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N8O10S2.C2HF3O2/c1-24(2)19(21(34)32(24)42-44(37,38)39)29-20(33)18(15-11-43-23(25)28-15)30-41-16(22(35)36)10-40-14-3-4-17-27-13(8-31(17)9-14)5-12-6-26-7-12;3-2(4,5)1(6)7/h3-4,8-9,11-12,16,19,26H,5-7,10H2,1-2H3,(H2,25,28)(H,29,33)(H,35,36)(H,37,38,39);(H,6,7)/b30-18-;/t16-,19-;/m1./s1
• InChIKey: QCDAQQMAQOMJNW-GIQLXMFRSA-N
• XLogP: -0.14
• TPSA: 286.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.69
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid (CID 175955740) is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@H](COc2ccc3nc(CC4CNC4)cn3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QCDAQQMAQOMJNW-GIQLXMFRSA-N. The full InChI is InChI=1S/C24H28N8O10S2.C2HF3O2/c1-24(2)19(21(34)32(24)42-44(37,38)39)29-20(33)18(15-11-43-23(25)28-15)30-41-16(22(35)36)10-40-14-3-4-17-27-13(8-31(17)9-14)5-12-6-26-7-12;3-2(4,5)1(6)7/h3-4,8-9,11-12,16,19,26H,5-7,10H2,1-2H3,(H2,25,28)(H,29,33)(H,35,36)(H,37,38,39);(H,6,7)/b30-18-;/t16-,19-;/m1./s1.

What are the key properties of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid?

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 766.69 g/mol, XLogP of -0.14, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).