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

C22H39N4O9PS — CID 142278837

IUPAC[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2)OCC1(C)C
InChIInChI=1S/C22H39N4O9PS/c1-14(27)37-10-9-23-17(28)7-8-24-19(29)18-22(5,6)12-33-36(31,35-18)34-13-32-20(30)15-11-16(26-25-15)21(2,3)4/h15-16,18,25-26H,7-13H2,1-6H3,(H,23,28)(H,24,29)/t15?,16?,18-,36?/m0/s1
InChIKeyCBVTVIZWKRBSIF-GHJTVKPRSA-N
MW566.61 g/mol
LogP1.24
Rot. Bonds11

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

[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate (PubChem CID 142278837) has the molecular formula C22H39N4O9PS and a molecular weight of 566.61 g/mol. Its IUPAC name is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
PubChem CID142278837
Molecular FormulaC22H39N4O9PS
Molecular Weight566.61 g/mol
Exact Mass566.22
IUPAC Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2)OCC1(C)C
InChIInChI=1S/C22H39N4O9PS/c1-14(27)37-10-9-23-17(28)7-8-24-19(29)18-22(5,6)12-33-36(31,35-18)34-13-32-20(30)15-11-16(26-25-15)21(2,3)4/h15-16,18,25-26H,7-13H2,1-6H3,(H,23,28)(H,24,29)/t15?,16?,18-,36?/m0/s1
InChIKeyCBVTVIZWKRBSIF-GHJTVKPRSA-N
XLogP1.24
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate?
The IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate (CID 142278837) is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate.
What is the SMILES notation for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate?
The canonical SMILES for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2)OCC1(C)C.
What is the InChIKey of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate?
The InChIKey is CBVTVIZWKRBSIF-GHJTVKPRSA-N. The full InChI is InChI=1S/C22H39N4O9PS/c1-14(27)37-10-9-23-17(28)7-8-24-19(29)18-22(5,6)12-33-36(31,35-18)34-13-32-20(30)15-11-16(26-25-15)21(2,3)4/h15-16,18,25-26H,7-13H2,1-6H3,(H,23,28)(H,24,29)/t15?,16?,18-,36?/m0/s1.
What are the key properties of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate?
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate is sourced from PubChem (CID 142278837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).