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

C20H26N10O9S2 — CID 118380003

About 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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 118380003) has the molecular formula C20H26N10O9S2 and a molecular weight of 614.62 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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: 118380003
• Molecular Formula: C20H26N10O9S2
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.13
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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: NCCCC(=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/C20H26N10O9S2/c21-5-1-2-13(31)23-6-10-7-24-29(27-10)8-12-15(17(33)30(12)41(36,37)38)26-16(32)14(11-9-40-19(22)25-11)28-39-20(3-4-20)18(34)35/h7,9,12,15H,1-6,8,21H2,(H2,22,25)(H,23,31)(H,26,32)(H,34,35)(H,36,37,38)/b28-14-/t12-,15+/m1/s1
• InChIKey: MJCWEKKFQQBAHS-DCINVGNXSA-N
• XLogP: -2.79
• TPSA: 287.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	-2.79
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-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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 118380003) is 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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 NCCCC(=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-[(4-aminobutanoylamino)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 MJCWEKKFQQBAHS-DCINVGNXSA-N. The full InChI is InChI=1S/C20H26N10O9S2/c21-5-1-2-13(31)23-6-10-7-24-29(27-10)8-12-15(17(33)30(12)41(36,37)38)26-16(32)14(11-9-40-19(22)25-11)28-39-20(3-4-20)18(34)35/h7,9,12,15H,1-6,8,21H2,(H2,22,25)(H,23,31)(H,26,32)(H,34,35)(H,36,37,38)/b28-14-/t12-,15+/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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-[(4-aminobutanoylamino)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 614.62 g/mol, XLogP of -2.79, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)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 118380003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).