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

C22H35N4O9PS — CID 146225992

IUPAC[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C
InChIInChI=1S/C22H35N4O9PS/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/h11,18H,7-10,12-13H2,1-6H3,(H,23,28)(H,24,29)(H,25,26)/t18-,36-/m0/s1
InChIKeyMEAYPKRFEVLKDM-DVBGFMBJSA-N
MW562.58 g/mol
LogP2.29
Rot. Bonds11

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-1H-pyrazole-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-1H-pyrazole-3-carboxylate (PubChem CID 146225992) has the molecular formula C22H35N4O9PS and a molecular weight of 562.58 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-1H-pyrazole-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-1H-pyrazole-3-carboxylate
PubChem CID146225992
Molecular FormulaC22H35N4O9PS
Molecular Weight562.58 g/mol
Exact Mass562.19
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-1H-pyrazole-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)OCC1(C)C
InChIInChI=1S/C22H35N4O9PS/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/h11,18H,7-10,12-13H2,1-6H3,(H,23,28)(H,24,29)(H,25,26)/t18-,36-/m0/s1
InChIKeyMEAYPKRFEVLKDM-DVBGFMBJSA-N
XLogP2.29
TPSA175.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 134210564
[2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate
CID 134225063
[(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
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 153275924
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
CID 129226915
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
CID 129227050
[(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
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
CID 137360361
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 137360691
[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218247
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 129226371

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-1H-pyrazole-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-1H-pyrazole-3-carboxylate (CID 146225992) 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-1H-pyrazole-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-1H-pyrazole-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-1H-pyrazole-3-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)c2cc(C(C)(C)C)[nH]n2)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-1H-pyrazole-3-carboxylate?
The InChIKey is MEAYPKRFEVLKDM-DVBGFMBJSA-N. The full InChI is InChI=1S/C22H35N4O9PS/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/h11,18H,7-10,12-13H2,1-6H3,(H,23,28)(H,24,29)(H,25,26)/t18-,36-/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-1H-pyrazole-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-1H-pyrazole-3-carboxylate has a molecular weight of 562.58 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 146225992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).