1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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

C19H25N11O9S2 — CID 118379936

About 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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 118379936) has the molecular formula C19H25N11O9S2 and a molecular weight of 615.61 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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: 118379936
• Molecular Formula: C19H25N11O9S2
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.13
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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: NCCNC(=O)NCc1cnn(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
• InChI: InChI=1S/C19H25N11O9S2/c20-3-4-22-18(35)23-5-9-6-24-29(27-9)7-11-13(15(32)30(11)41(36,37)38)26-14(31)12(10-8-40-17(21)25-10)28-39-19(1-2-19)16(33)34/h6,8,11,13H,1-5,7,20H2,(H2,21,25)(H,26,31)(H,33,34)(H2,22,23,35)(H,36,37,38)/b28-12-/t11-,13+/m1/s1
• InChIKey: MZLWNIUCHQOWDN-NBEKOYOISA-N
• XLogP: -3.39
• TPSA: 299.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	7
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-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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 118379936) is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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 NCCNC(=O)NCc1cnn(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.

What is the InChIKey of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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 MZLWNIUCHQOWDN-NBEKOYOISA-N. The full InChI is InChI=1S/C19H25N11O9S2/c20-3-4-22-18(35)23-5-9-6-24-29(27-9)7-11-13(15(32)30(11)41(36,37)38)26-14(31)12(10-8-40-17(21)25-10)28-39-19(1-2-19)16(33)34/h6,8,11,13H,1-5,7,20H2,(H2,21,25)(H,26,31)(H,33,34)(H2,22,23,35)(H,36,37,38)/b28-12-/t11-,13+/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(2-aminoethylcarbamoylamino)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-[(2-aminoethylcarbamoylamino)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 615.61 g/mol, XLogP of -3.39, 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-[(2-aminoethylcarbamoylamino)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 118379936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).