1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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

C19H26N10O8S2 — CID 139321779

About 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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 139321779) has the molecular formula C19H26N10O8S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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: 139321779
• Molecular Formula: C19H26N10O8S2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.14
• IUPAC Name: 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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: NCCCNCc1cn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1
• InChI: InChI=1S/C19H26N10O8S2/c20-4-1-5-22-6-10-7-28(27-25-10)8-12-14(16(31)29(12)39(34,35)36)24-15(30)13(11-9-38-18(21)23-11)26-37-19(2-3-19)17(32)33/h7,9,12,14,22H,1-6,8,20H2,(H2,21,23)(H,24,30)(H,32,33)(H,34,35,36)/b26-13-
• InChIKey: DBCFTKNTLLDQNP-ZMFRSBBQSA-N
• XLogP: -2.71
• TPSA: 270.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	6
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 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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 139321779) is 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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 NCCCNCc1cn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1.

What is the InChIKey of 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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 DBCFTKNTLLDQNP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C19H26N10O8S2/c20-4-1-5-22-6-10-7-28(27-25-10)8-12-14(16(31)29(12)39(34,35)36)24-15(30)13(11-9-38-18(21)23-11)26-37-19(2-3-19)17(32)33/h7,9,12,14,22H,1-6,8,20H2,(H2,21,23)(H,24,30)(H,32,33)(H,34,35,36)/b26-13-.

What are the key properties of 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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-[(3-aminopropylamino)methyl]triazol-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 586.61 g/mol, XLogP of -2.71, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[2-[[4-[(3-aminopropylamino)methyl]triazol-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 139321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).