[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C20H33N2O10P — CID 137359891

IUPAC[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC[C@@H]2CCC(=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/h13,16H,6-12H2,1-5H3,(H,21,25)(H,22,23)/t13-,16-,33+/m0/s1
InChIKeyGQGHSVPBKYKGPP-CICSQNAMSA-N
MW492.46 g/mol
LogP1.43
Rot. Bonds9

About [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 137359891) has the molecular formula C20H33N2O10P and a molecular weight of 492.46 g/mol. Its IUPAC name is [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID137359891
Molecular FormulaC20H33N2O10P
Molecular Weight492.46 g/mol
Exact Mass492.19
IUPAC Name[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC[C@@H]2CCC(=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/h13,16H,6-12H2,1-5H3,(H,21,25)(H,22,23)/t13-,16-,33+/m0/s1
InChIKeyGQGHSVPBKYKGPP-CICSQNAMSA-N
XLogP1.43
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
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 [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate with MolForge

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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
[(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
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate
CID 129218382
(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
[(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129219003
methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226480
[(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-methyl-1,3-oxazolidine-5-carboxylate
CID 129227086
[(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
methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129227104

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 137359891) is [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-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)OC[C@@H]2CCC(=O)N2)O1.
What is the InChIKey of [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GQGHSVPBKYKGPP-CICSQNAMSA-N. 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/h13,16H,6-12H2,1-5H3,(H,21,25)(H,22,23)/t13-,16-,33+/m0/s1.
What are the key properties of [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 492.46 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 137359891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).