2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate

C27H41N2O8P — CID 149222576

IUPAC2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate
SMILESC[C@H](CP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1)C(=O)OCCc1ccccc1
InChIInChI=1S/C27H41N2O8P/c1-21(26(32)35-17-12-22-9-5-4-6-10-22)19-38(33)36-20-27(2,3)24(37-38)25(31)28-13-11-23(30)34-18-16-29-14-7-8-15-29/h4-6,9-10,21,24H,7-8,11-20H2,1-3H3,(H,28,31)/t21-,24+,38?/m1/s1
InChIKeyXISSWUWEISHGJY-KYUQZGGRSA-N
MW552.61 g/mol
LogP3.19
Rot. Bonds13

About 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate

2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate (PubChem CID 149222576) has the molecular formula C27H41N2O8P and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate
PubChem CID149222576
Molecular FormulaC27H41N2O8P
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Name2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate
SMILESC[C@H](CP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1)C(=O)OCCc1ccccc1
InChIInChI=1S/C27H41N2O8P/c1-21(26(32)35-17-12-22-9-5-4-6-10-22)19-38(33)36-20-27(2,3)24(37-38)25(31)28-13-11-23(30)34-18-16-29-14-7-8-15-29/h4-6,9-10,21,24H,7-8,11-20H2,1-3H3,(H,28,31)/t21-,24+,38?/m1/s1
InChIKeyXISSWUWEISHGJY-KYUQZGGRSA-N
XLogP3.19
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate?
The IUPAC name of 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate (CID 149222576) is 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate.
What is the SMILES notation for 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate?
The canonical SMILES for 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate is C[C@H](CP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate?
The InChIKey is XISSWUWEISHGJY-KYUQZGGRSA-N. The full InChI is InChI=1S/C27H41N2O8P/c1-21(26(32)35-17-12-22-9-5-4-6-10-22)19-38(33)36-20-27(2,3)24(37-38)25(31)28-13-11-23(30)34-18-16-29-14-7-8-15-29/h4-6,9-10,21,24H,7-8,11-20H2,1-3H3,(H,28,31)/t21-,24+,38?/m1/s1.
What are the key properties of 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate?
2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate has a molecular weight of 552.61 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-3-[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]-2-methylpropanoate is sourced from PubChem (CID 149222576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).