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

C21H28N12O8S2 — CID 118380039

About 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 118380039) has the molecular formula C21H28N12O8S2 and a molecular weight of 640.66 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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: 118380039
• Molecular Formula: C21H28N12O8S2
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.16
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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: N/C(=N\Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1)NCC1CNC1
• InChI: InChI=1S/C21H28N12O8S2/c22-19(25-5-10-3-24-4-10)26-6-11-7-27-32(30-11)8-13-15(17(35)33(13)43(38,39)40)29-16(34)14(12-9-42-20(23)28-12)31-41-21(1-2-21)18(36)37/h7,9-10,13,15,24H,1-6,8H2,(H2,23,28)(H,29,34)(H,36,37)(H3,22,25,26)(H,38,39,40)/b31-14-/t13-,15+/m1/s1
• InChIKey: SQLSELVPRDZZKP-QQIZTXCJSA-N
• XLogP: -3.52
• TPSA: 294.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 118380039) is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 N/C(=N\Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1)NCC1CNC1.

What is the InChIKey of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 SQLSELVPRDZZKP-QQIZTXCJSA-N. The full InChI is InChI=1S/C21H28N12O8S2/c22-19(25-5-10-3-24-4-10)26-6-11-7-27-32(30-11)8-13-15(17(35)33(13)43(38,39)40)29-16(34)14(12-9-42-20(23)28-12)31-41-21(1-2-21)18(36)37/h7,9-10,13,15,24H,1-6,8H2,(H2,23,28)(H,29,34)(H,36,37)(H3,22,25,26)(H,38,39,40)/b31-14-/t13-,15+/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 640.66 g/mol, XLogP of -3.52, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-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 118380039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).