[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

C20H34N2O10P+ — CID 129218296

IUPAC[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CCC(=O)N2)O1
InChIInChI=1S/C20H33N2O10P/c1-19(2,3)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-10-13-6-7-14(23)22-13/h13,16,27H,6-12H2,1-5H3,(H-,21,22,23,25)/p+1/t13?,16-,33?/m0/s1
InChIKeyIVROQDVTUMPDOW-ZDMQMHAXSA-O
MW493.47 g/mol
LogP0.99
Rot. Bonds9

About [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218296) has the molecular formula C20H34N2O10P+ and a molecular weight of 493.47 g/mol. Its IUPAC name is [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218296
Molecular FormulaC20H34N2O10P+
Molecular Weight493.47 g/mol
Exact Mass493.19
IUPAC Name[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CCC(=O)N2)O1
InChIInChI=1S/C20H33N2O10P/c1-19(2,3)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-10-13-6-7-14(23)22-13/h13,16,27H,6-12H2,1-5H3,(H-,21,22,23,25)/p+1/t13?,16-,33?/m0/s1
InChIKeyIVROQDVTUMPDOW-ZDMQMHAXSA-O
XLogP0.99
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate 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

[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218292
[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218294
(5-oxopyrrolidin-2-yl)methyl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218435
[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129227078
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate
CID 129227099
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrrolidine-3-carboxylate
CID 129227100
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate
CID 129227107
[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 137359888
[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 137359890
[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 137359891
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 137360512
[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360624

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218296) is [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CCC(=O)N2)O1.
What is the InChIKey of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IVROQDVTUMPDOW-ZDMQMHAXSA-O. The full InChI is InChI=1S/C20H33N2O10P/c1-19(2,3)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-10-13-6-7-14(23)22-13/h13,16,27H,6-12H2,1-5H3,(H-,21,22,23,25)/p+1/t13?,16-,33?/m0/s1.
What are the key properties of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 493.47 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).