[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate

C23H41N4O9PS — CID 148561346

About [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate

[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate (PubChem CID 148561346) has the molecular formula C23H41N4O9PS and a molecular weight of 580.64 g/mol. Its IUPAC name is [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate
• PubChem CID: 148561346
• Molecular Formula: C23H41N4O9PS
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)C2CC(C(C)(C)C)NN2C)OCC1(C)C
• InChI: InChI=1S/C23H41N4O9PS/c1-15(28)38-11-10-24-18(29)8-9-25-20(30)19-23(5,6)13-34-37(32,36-19)35-14-33-21(31)16-12-17(22(2,3)4)26-27(16)7/h16-17,19,26H,8-14H2,1-7H3,(H,24,29)(H,25,30)/t16?,17?,19-,37-/m0/s1
• InChIKey: SKWNYZQASXJXBU-SLCXWCQJSA-N
• XLogP: 1.58
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate?

The IUPAC name of [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate (CID 148561346) is [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate.

What is the SMILES notation for [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate?

The canonical SMILES for [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)C2CC(C(C)(C)C)NN2C)OCC1(C)C.

What is the InChIKey of [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate?

The InChIKey is SKWNYZQASXJXBU-SLCXWCQJSA-N. The full InChI is InChI=1S/C23H41N4O9PS/c1-15(28)38-11-10-24-18(29)8-9-25-20(30)19-23(5,6)13-34-37(32,36-19)35-14-33-21(31)16-12-17(22(2,3)4)26-27(16)7/h16-17,19,26H,8-14H2,1-7H3,(H,24,29)(H,25,30)/t16?,17?,19-,37-/m0/s1.

What are the key properties of [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate?

[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 148561346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).