3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid

C30H38N8O12S2 — CID 139454242

About 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid

3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid (PubChem CID 139454242) has the molecular formula C30H38N8O12S2 and a molecular weight of 766.81 g/mol. Its IUPAC name is 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 139454242
• Molecular Formula: C30H38N8O12S2
• Molecular Weight: 766.81 g/mol
• Exact Mass: 766.21
• IUPAC Name: 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=NOCCOc2ccc3nc(C4CCCN(C(=O)O)C4)cn3c2)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
• InChI: InChI=1S/C30H38N8O12S2/c1-29(2,3)49-27(41)34-26-32-20(16-51-26)22(24(39)33-23-25(40)38(30(23,4)5)50-52(44,45)46)35-48-12-11-47-18-8-9-21-31-19(15-37(21)14-18)17-7-6-10-36(13-17)28(42)43/h8-9,14-17,23H,6-7,10-13H2,1-5H3,(H,33,39)(H,42,43)(H,32,34,41)(H,44,45,46)
• InChIKey: XOYFCYPCZYNNDD-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 252.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.81
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid (CID 139454242) is 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1nc(C(=NOCCOc2ccc3nc(C4CCCN(C(=O)O)C4)cn3c2)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.

What is the InChIKey of 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid?

The InChIKey is XOYFCYPCZYNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O12S2/c1-29(2,3)49-27(41)34-26-32-20(16-51-26)22(24(39)33-23-25(40)38(30(23,4)5)50-52(44,45)46)35-48-12-11-47-18-8-9-21-31-19(15-37(21)14-18)17-7-6-10-36(13-17)28(42)43/h8-9,14-17,23H,6-7,10-13H2,1-5H3,(H,33,39)(H,42,43)(H,32,34,41)(H,44,45,46).

What are the key properties of 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid?

3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 766.81 g/mol, XLogP of 2.63, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyethoxy]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139454242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).