[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate

C21H33N7O10S2 — CID 163689788

About [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate

[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate (PubChem CID 163689788) has the molecular formula C21H33N7O10S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate.

Molecular Properties

• Compound Name: [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate
• PubChem CID: 163689788
• Molecular Formula: C21H33N7O10S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.17
• IUPAC Name: [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate
• SMILES: CN1CC(OC[C@@H](OC=O)ON=C(C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)CN1CCCN
• InChI: InChI=1S/C21H33N7O10S2/c1-21(2)14(19(31)28(21)38-40(32,33)34)7-16(30)18(15-11-39-20(23)24-15)25-37-17(36-12-29)10-35-13-8-26(3)27(9-13)6-4-5-22/h11-14,17H,4-10,22H2,1-3H3,(H2,23,24)(H,32,33,34)/t13?,14-,17+/m1/s1
• InChIKey: JRZLFEFPLFQJOT-ROFXEPAZSA-N
• XLogP: -1.23
• TPSA: 229.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate?

The IUPAC name of [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate (CID 163689788) is [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate.

What is the SMILES notation for [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate?

The canonical SMILES for [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate is CN1CC(OC[C@@H](OC=O)ON=C(C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)CN1CCCN.

What is the InChIKey of [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate?

The InChIKey is JRZLFEFPLFQJOT-ROFXEPAZSA-N. The full InChI is InChI=1S/C21H33N7O10S2/c1-21(2)14(19(31)28(21)38-40(32,33)34)7-16(30)18(15-11-39-20(23)24-15)25-37-17(36-12-29)10-35-13-8-26(3)27(9-13)6-4-5-22/h11-14,17H,4-10,22H2,1-3H3,(H2,23,24)(H,32,33,34)/t13?,14-,17+/m1/s1.

What are the key properties of [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate?

[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate has a molecular weight of 607.67 g/mol, XLogP of -1.23, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate is sourced from PubChem (CID 163689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).