1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C17H22N8O9S2 — CID 139321674

About 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 139321674) has the molecular formula C17H22N8O9S2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 139321674
• Molecular Formula: C17H22N8O9S2
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.10
• IUPAC Name: 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCC1CN(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)N1
• InChI: InChI=1S/C17H22N8O9S2/c18-3-7-4-24(16(30)20-7)5-9-11(13(27)25(9)36(31,32)33)22-12(26)10(8-6-35-15(19)21-8)23-34-17(1-2-17)14(28)29/h6-7,9,11H,1-5,18H2,(H2,19,21)(H,20,30)(H,22,26)(H,28,29)(H,31,32,33)/b23-10-
• InChIKey: DFJJYEHJZTWIJH-RMORIDSASA-N
• XLogP: -3.09
• TPSA: 259.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 139321674) is 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is NCC1CN(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)N1.

What is the InChIKey of 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is DFJJYEHJZTWIJH-RMORIDSASA-N. The full InChI is InChI=1S/C17H22N8O9S2/c18-3-7-4-24(16(30)20-7)5-9-11(13(27)25(9)36(31,32)33)22-12(26)10(8-6-35-15(19)21-8)23-34-17(1-2-17)14(28)29/h6-7,9,11H,1-5,18H2,(H2,19,21)(H,20,30)(H,22,26)(H,28,29)(H,31,32,33)/b23-10-.

What are the key properties of 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 546.54 g/mol, XLogP of -3.09, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 139321674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).