[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate

C23H38N4O9PS+ — CID 146226059

IUPAC[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C
InChIInChI=1S/C23H37N4O9PS/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/h12,19,32H,8-11,13-14H2,1-7H3,(H-,24,25,29,30)/p+1/t19-,37?/m0/s1
InChIKeySQYVNNOOIHEHBU-VROGFACISA-O
MW577.62 g/mol
LogP1.86
Rot. Bonds11

About [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate

[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 146226059) has the molecular formula C23H38N4O9PS+ and a molecular weight of 577.62 g/mol. Its IUPAC name is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
PubChem CID146226059
Molecular FormulaC23H38N4O9PS+
Molecular Weight577.62 g/mol
Exact Mass577.21
IUPAC Name[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C
InChIInChI=1S/C23H37N4O9PS/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/h12,19,32H,8-11,13-14H2,1-7H3,(H-,24,25,29,30)/p+1/t19-,37?/m0/s1
InChIKeySQYVNNOOIHEHBU-VROGFACISA-O
XLogP1.86
TPSA167.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 51.86
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]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (CID 146226059) is [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-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 [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The InChIKey is SQYVNNOOIHEHBU-VROGFACISA-O. The full InChI is InChI=1S/C23H37N4O9PS/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/h12,19,32H,8-11,13-14H2,1-7H3,(H-,24,25,29,30)/p+1/t19-,37?/m0/s1.
What are the key properties of [(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 1.86, 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]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 146226059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).