1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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

C18H22N10O9S2 — CID 154166921

About 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 154166921) has the molecular formula C18H22N10O9S2 and a molecular weight of 586.57 g/mol. Its IUPAC name is 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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: 154166921
• Molecular Formula: C18H22N10O9S2
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.10
• IUPAC Name: 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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: NCC(=O)NCc1cnn(C[C@@H]2[C@H](NC(=O)C(=NOC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C18H22N10O9S2/c19-3-11(29)21-4-8-5-22-27(25-8)6-10-13(15(31)28(10)39(34,35)36)24-14(30)12(9-7-38-17(20)23-9)26-37-18(1-2-18)16(32)33/h5,7,10,13H,1-4,6,19H2,(H2,20,23)(H,21,29)(H,24,30)(H,32,33)(H,34,35,36)/t10-,13+/m1/s1
• InChIKey: XRJOARQXAOXQDU-MFKMUULPSA-N
• XLogP: -3.57
• TPSA: 287.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	-3.57
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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 154166921) is 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 NCC(=O)NCc1cnn(C[C@@H]2[C@H](NC(=O)C(=NOC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 XRJOARQXAOXQDU-MFKMUULPSA-N. The full InChI is InChI=1S/C18H22N10O9S2/c19-3-11(29)21-4-8-5-22-27(25-8)6-10-13(15(31)28(10)39(34,35)36)24-14(30)12(9-7-38-17(20)23-9)26-37-18(1-2-18)16(32)33/h5,7,10,13H,1-4,6,19H2,(H2,20,23)(H,21,29)(H,24,30)(H,32,33)(H,34,35,36)/t10-,13+/m1/s1.

What are the key properties of 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 586.57 g/mol, XLogP of -3.57, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)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 154166921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).