[(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 142278850

IUPAC[(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
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2C)OCC1(C)C
InChIInChI=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
InChIKeySKWNYZQASXJXBU-GOMISQTPSA-N
MW580.64 g/mol
LogP1.58
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-butyl-2-methylpyrazolidine-3-carboxylate

[(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 142278850) has the molecular formula C23H41N4O9PS and a molecular weight of 580.64 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-butyl-2-methylpyrazolidine-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-butyl-2-methylpyrazolidine-3-carboxylate
PubChem CID142278850
Molecular FormulaC23H41N4O9PS
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name[(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
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2C)OCC1(C)C
InChIInChI=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
InChIKeySKWNYZQASXJXBU-GOMISQTPSA-N
XLogP1.58
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 51.58
H-Bond Donors ≤ 53
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-butyl-2-methylpyrazolidine-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-butyl-2-methylpyrazolidine-3-carboxylate (CID 142278850) is [(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 [(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 [(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]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2C)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-butyl-2-methylpyrazolidine-3-carboxylate?
The InChIKey is SKWNYZQASXJXBU-GOMISQTPSA-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 [(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?
[(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 [(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 142278850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).