1-[(E)-[2-[[(2R,3S)-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;formic acid

C20H28N10O10S2 — CID 131733779

About 1-[(E)-[2-[[(2R,3S)-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;formic acid

1-[(E)-[2-[[(2R,3S)-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;formic acid (PubChem CID 131733779) has the molecular formula C20H28N10O10S2 and a molecular weight of 632.64 g/mol. Its IUPAC name is 1-[(E)-[2-[[(2R,3S)-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;formic acid.

Molecular Properties

• Compound Name: 1-[(E)-[2-[[(2R,3S)-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;formic acid
• PubChem CID: 131733779
• Molecular Formula: C20H28N10O10S2
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.14
• IUPAC Name: 1-[(E)-[2-[[(2R,3S)-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;formic acid
• SMILES: NCCCNCc1cn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1.O=CO
• InChI: InChI=1S/C19H26N10O8S2.CH2O2/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;2-1-3/h7,9,12,14,22H,1-6,8,20H2,(H2,21,23)(H,24,30)(H,32,33)(H,34,35,36);1H,(H,2,3)/b26-13+;/t12-,14+;/m1./s1
• InChIKey: XYLPTJPNHNMABK-BPJANROESA-N
• XLogP: -3.01
• TPSA: 307.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(E)-[2-[[(2R,3S)-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;formic acid?

The IUPAC name of 1-[(E)-[2-[[(2R,3S)-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;formic acid (CID 131733779) is 1-[(E)-[2-[[(2R,3S)-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;formic acid.

What is the SMILES notation for 1-[(E)-[2-[[(2R,3S)-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;formic acid?

The canonical SMILES for 1-[(E)-[2-[[(2R,3S)-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;formic acid is NCCCNCc1cn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1.O=CO.

What is the InChIKey of 1-[(E)-[2-[[(2R,3S)-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;formic acid?

The InChIKey is XYLPTJPNHNMABK-BPJANROESA-N. The full InChI is InChI=1S/C19H26N10O8S2.CH2O2/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;2-1-3/h7,9,12,14,22H,1-6,8,20H2,(H2,21,23)(H,24,30)(H,32,33)(H,34,35,36);1H,(H,2,3)/b26-13+;/t12-,14+;/m1./s1.

What are the key properties of 1-[(E)-[2-[[(2R,3S)-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;formic acid?

1-[(E)-[2-[[(2R,3S)-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;formic acid has a molecular weight of 632.64 g/mol, XLogP of -3.01, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[2-[[(2R,3S)-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;formic acid is sourced from PubChem (CID 131733779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).