1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid

C19H26N8O9S2 — CID 141462866

About 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid

1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid (PubChem CID 141462866) has the molecular formula C19H26N8O9S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid
• PubChem CID: 141462866
• Molecular Formula: C19H26N8O9S2
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.13
• IUPAC Name: 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid
• SMILES: NCC1CN(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CCCC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)N1
• InChI: InChI=1S/C19H26N8O9S2/c20-5-9-6-26(18(32)22-9)7-11-13(15(29)27(11)38(33,34)35)24-14(28)12(10-8-37-17(21)23-10)25-36-19(16(30)31)3-1-2-4-19/h8-9,11,13H,1-7,20H2,(H2,21,23)(H,22,32)(H,24,28)(H,30,31)(H,33,34,35)/b25-12-/t9?,11-,13+/m1/s1
• InChIKey: HTUBYNWIOWGABL-YXFQLTKYSA-N
• XLogP: -2.31
• TPSA: 259.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid (CID 141462866) is 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid is NCC1CN(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CCCC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)N1.

What is the InChIKey of 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The InChIKey is HTUBYNWIOWGABL-YXFQLTKYSA-N. The full InChI is InChI=1S/C19H26N8O9S2/c20-5-9-6-26(18(32)22-9)7-11-13(15(29)27(11)38(33,34)35)24-14(28)12(10-8-37-17(21)23-10)25-36-19(16(30)31)3-1-2-4-19/h8-9,11,13H,1-7,20H2,(H2,21,23)(H,22,32)(H,24,28)(H,30,31)(H,33,34,35)/b25-12-/t9?,11-,13+/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of -2.31, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)-2-oxoimidazolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 141462866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).