[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate

C26H46N3O9P — CID 139351148

IUPAC[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate
SMILESCCC1NN(C)C(C(=O)OCO[P@@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)C12CCCCCCCC2
InChIInChI=1S/C26H46N3O9P/c1-6-19-26(14-11-9-7-8-10-12-15-26)21(29(4)28-19)24(32)35-18-37-39(33)36-17-25(2,3)22(38-39)23(31)27-16-13-20(30)34-5/h19,21-22,28H,6-18H2,1-5H3,(H,27,31)/t19?,21?,22-,39+/m0/s1
InChIKeyCWSLFTGVAXSSBT-FKBWSKQWSA-N
MW575.64 g/mol
LogP3.45
Rot. Bonds9

About [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate (PubChem CID 139351148) has the molecular formula C26H46N3O9P and a molecular weight of 575.64 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate.

Molecular Properties

Compound Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate
PubChem CID139351148
Molecular FormulaC26H46N3O9P
Molecular Weight575.64 g/mol
Exact Mass575.30
IUPAC Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate
SMILESCCC1NN(C)C(C(=O)OCO[P@@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)C12CCCCCCCC2
InChIInChI=1S/C26H46N3O9P/c1-6-19-26(14-11-9-7-8-10-12-15-26)21(29(4)28-19)24(32)35-18-37-39(33)36-17-25(2,3)22(38-39)23(31)27-16-13-20(30)34-5/h19,21-22,28H,6-18H2,1-5H3,(H,27,31)/t19?,21?,22-,39+/m0/s1
InChIKeyCWSLFTGVAXSSBT-FKBWSKQWSA-N
XLogP3.45
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate?
The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate (CID 139351148) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate.
What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate?
The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate is CCC1NN(C)C(C(=O)OCO[P@@]2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)C12CCCCCCCC2.
What is the InChIKey of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate?
The InChIKey is CWSLFTGVAXSSBT-FKBWSKQWSA-N. The full InChI is InChI=1S/C26H46N3O9P/c1-6-19-26(14-11-9-7-8-10-12-15-26)21(29(4)28-19)24(32)35-18-37-39(33)36-17-25(2,3)22(38-39)23(31)27-16-13-20(30)34-5/h19,21-22,28H,6-18H2,1-5H3,(H,27,31)/t19?,21?,22-,39+/m0/s1.
What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate?
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-ethyl-3-methyl-2,3-diazaspiro[4.8]tridecane-4-carboxylate is sourced from PubChem (CID 139351148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).