1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C20H26N10O8S2 — CID 118380166

About 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 118380166) has the molecular formula C20H26N10O8S2 and a molecular weight of 598.62 g/mol. Its IUPAC name is 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 118380166
• Molecular Formula: C20H26N10O8S2
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.14
• IUPAC Name: 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N\OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CNCC3CNC3)n2)cs1
• InChI: InChI=1S/C20H26N10O8S2/c21-19-25-12(9-39-19)14(28-38-20(1-2-20)18(33)34)16(31)26-15-13(30(17(15)32)40(35,36)37)8-29-24-7-11(27-29)6-23-5-10-3-22-4-10/h7,9-10,13,15,22-23H,1-6,8H2,(H2,21,25)(H,26,31)(H,33,34)(H,35,36,37)/b28-14+/t13-,15+/m1/s1
• InChIKey: XAIPLMIZGHHMFY-DYGCZCABSA-N
• XLogP: -2.84
• TPSA: 256.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 118380166) is 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(/C(=N\OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CNCC3CNC3)n2)cs1.

What is the InChIKey of 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is XAIPLMIZGHHMFY-DYGCZCABSA-N. The full InChI is InChI=1S/C20H26N10O8S2/c21-19-25-12(9-39-19)14(28-38-20(1-2-20)18(33)34)16(31)26-15-13(30(17(15)32)40(35,36)37)8-29-24-7-11(27-29)6-23-5-10-3-22-4-10/h7,9-10,13,15,22-23H,1-6,8H2,(H2,21,25)(H,26,31)(H,33,34)(H,35,36,37)/b28-14+/t13-,15+/m1/s1.

What are the key properties of 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 598.62 g/mol, XLogP of -2.84, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[4-[(azetidin-3-ylmethylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 118380166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).